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

• ChemBase编号: 420539
• 分子式: C29H38N2O2
• 平均质量: 446.62422
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• IUPAC传统名: 4-acetyl-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• 别名: 4-acetyl-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.864301
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8778768
• LogD (pH = 7.4): 3.3167841
• Log P: 5.1975503
• 摩尔折射率: 136.4237 cm^3
• 极化性: 52.208313 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8