Molecule

ID:600365

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂N₂O₂
Molecular Mass
344.49098
Exact Mass
344.24637827
Charge
0
InChI
InChI=1S/C21H32N2O2/c24-21(17-22-11-4-5-12-22)8-13-23(14-9-21)16-20(10-15-25-18-20)19-6-2-1-3-7-19/h1-3,6-7,24H,4-5,8-18H2
InChIKey
ADTCDDVPBYUEGG-UHFFFAOYSA-N
Canonic Smiles
OC1(CCN(CC1)CC1(COCC1)c1ccccc1)CN1CCCC1
Isomeric Smiles
C1(CN2CCC(CN3CCCC3)(CC2)O)(c2ccccc2)COCC1
Calculated Properties
JChem
Acid pKa
14.330474
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-5.043951
LogD (pH = 7.4)
-2.5013204
Log P
1.5013702
Molar Refractivity
102.1937
Polarizability
40.057915
Polar Surface Area
35.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
4
H Donor
1
Log P
2.4
LOG S
-2.75
Polar Surface Area
35.94
Rotatable Bonds
5
Data Source
Commercial Catalog
ChemBridge
55835915
Names and Identifiers
IUPAC name
1-[(3-phenyloxolan-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
IUPAC Traditional name
1-[(3-phenyloxolan-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
Synonyms
1-[(3-phenyltetrahydrofuran-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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