Molecule
ID:421241
General Information
Molecular Formula
C₁₇H₂₆N₂O₂
Molecular Mass
290.40054
Exact Mass
290.19942808
Charge
0
InChI
InChI=1S/C17H26N2O2/c1-13(2)8-9-18-11-14(3)19(17(20)12-18)15-6-5-7-16(10-15)21-4/h5-7,10,13-14H,8-9,11-12H2,1-4H3
InChIKey
VVBYAYRSNNKJFD-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)N1C(C)CN(CC1=O)CCC(C)C
Isomeric Smiles
N1(C(=O)CN(CC1C)CCC(C)C)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
17.514578
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0709033
LogD (pH = 7.4)
2.492381
Log P
2.6648176
Molar Refractivity
84.8011
Polarizability
33.255684
Polar Surface Area
32.78
Rotatable Bonds
5
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
3
H Donor
0
Log P
4.8
LOG S
-2.12
Polar Surface Area
32.78
Rotatable Bonds
3
Data Source
Commercial Catalog
Names and Identifiers
IUPAC Traditional name
1-(3-methoxyphenyl)-6-methyl-4-(3-methylbutyl)piperazin-2-one
Synonyms
1-(3-methoxyphenyl)-6-methyl-4-(3-methylbutyl)-2-piperazinone
IUPAC name
1-(3-methoxyphenyl)-6-methyl-4-(3-methylbutyl)piperazin-2-one
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