4-acetyl-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide

• ChemBase ID: 420539
• Molecular Formular: C29H38N2O2
• Molecular Mass: 446.62422
• Monoisotopic Mass: 446.29332847
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C29H38N2O2/c1-22-7-3-4-8-25(22)17-20-30-18-15-24(16-19-30)21-31(28-9-5-6-10-28)29(33)27-13-11-26(12-14-27)23(2)32/h3-4,7-8,11-14,24,28H,5-6,9-10,15-21H2,1-2H3
• InChIKey: QNZRGYVNTUPOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• IUPAC Traditional name: 4-acetyl-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• Synonyms: 4-acetyl-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.864301
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8778768
• LogD (pH = 7.4): 3.3167841
• Log P: 5.1975503
• Molar Refractivity: 136.4237 cm^3
• Polarizability: 52.208313 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.85
• LOG S: -5.39
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8