{3-[(3-chlorophenyl)methyl]-1-(1-methylcyclohexanecarbonyl)piperidin-3-yl}methanol

• ChemBase编号: 393844
• 分子式: C21H30ClNO2
• 平均质量: 363.9214
• 单一同位素质量: 363.19650689
• SMILES: N1(C(=O)C2(C)CCCCC2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1(C)CCCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H30ClNO2/c1-20(9-3-2-4-10-20)19(25)23-12-6-11-21(15-23,16-24)14-17-7-5-8-18(22)13-17/h5,7-8,13,24H,2-4,6,9-12,14-16H2,1H3
• InChIKey: IKCCEEAWHXMYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(1-methylcyclohexanecarbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(1-methylcyclohexanecarbonyl)piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(1-methylcyclohexyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.05963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5815477
• LogD (pH = 7.4): 4.581566
• Log P: 4.5815663
• 摩尔折射率: 102.2497 cm^3
• 极化性: 40.181446 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.28
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4