N-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)propanamide

• ChemBase编号: 529926
• 分子式: C21H31ClN2O
• 平均质量: 362.93664
• 单一同位素质量: 362.2124913
• SMILES: N1(CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1)C1CCCCC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H31ClN2O/c22-19-6-4-5-18(15-19)16-23-21(25)10-9-17-11-13-24(14-12-17)20-7-2-1-3-8-20/h4-6,15,17,20H,1-3,7-14,16H2,(H,23,25)
• InChIKey: QJVOHCSADWGPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)propanamide
• 别名: N-(3-chlorobenzyl)-3-(1-cyclohexyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.035503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.950163
• LogD (pH = 7.4): 1.4106492
• Log P: 4.440972
• 摩尔折射率: 104.6966 cm^3
• 极化性: 41.088383 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.04
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6