N-(4-cyano-2-ethylphenyl)-3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}benzamide

• ChemBase ID: 701403
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)CC)c1cc(CN2CC(CO)CCC2)ccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1ccc(cc1CC)C#N
• InChI: InChI=1S/C23H27N3O2/c1-2-20-11-17(13-24)8-9-22(20)25-23(28)21-7-3-5-18(12-21)14-26-10-4-6-19(15-26)16-27/h3,5,7-9,11-12,19,27H,2,4,6,10,14-16H2,1H3,(H,25,28)
• InChIKey: ULRWVCWFHZZBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-2-ethylphenyl)-3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(4-cyano-2-ethylphenyl)-3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}benzamide
• Synonyms: N-(4-cyano-2-ethylphenyl)-3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0409031
• LogD (pH = 7.4): 2.8145292
• Log P: 3.6408308
• Molar Refractivity: 113.9415 cm^3
• Polarizability: 42.679207 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -4.26
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 6