CAS 57808-66-9|5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one maleate|maleic acid; motilium|(2Z)-but-2-enedioic acid; 5-chloro-1-{1...

General Information

Structure

Molecular Formula

C₂₆H₂₈ClN₅O₆

Molecular Mass

541.98342

Exact Mass

541.17281132

Charge

InChI

InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-

InChIKey

OAUUYDZHCOULIO-BTJKTKAUSA-N

Canonic Smiles

Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2.OC(=O)/C=C\C(=O)O

Isomeric Smiles

c1(=O)n(c2c([nH]1)cc(cc2)Cl)C1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2.C(=O)(/C=C\C(=O)O)O

Calculated Properties

JChem

Acid pKa

12.524702

H Acceptors

H Donor

LogD (pH = 5.5)

1.3633938

LogD (pH = 7.4)

2.746269

Log P

2.900103

Molar Refractivity

119.3737

Polarizability

44.200592

Polar Surface Area

67.92

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one maleateDomperidone Maleate

IUPAC Traditional name

maleic acid; motilium (2Z)-but-2-enedioic acid; 5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

IUPAC name

(2Z)-but-2-enedioic acid; 5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

Names and Identifiers

Registration numbers

CAS Number

57808-66-9

PubChem CID

6604595

PubChem SID

162216878

Registration numbers

Properties