3-({[(3-chlorophenyl)methyl]amino}methyl)-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 522076
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: C1(=O)C(O)(CNCc2cc(Cl)ccc2)CCCN1CCC1CCCCC1
• Canonical SMILES: Clc1cccc(c1)CNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C21H31ClN2O2/c22-19-9-4-8-18(14-19)15-23-16-21(26)11-5-12-24(20(21)25)13-10-17-6-2-1-3-7-17/h4,8-9,14,17,23,26H,1-3,5-7,10-13,15-16H2
• InChIKey: MACVFHLQJZVUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-chlorophenyl)methyl]amino}methyl)-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(3-chlorophenyl)methyl]amino}methyl)-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[(3-chlorobenzyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4520445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89632446
• LogD (pH = 7.4): 2.5509667
• Log P: 3.73854
• 摩尔折射率: 105.7773 cm^3
• 极化性: 41.707287 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.35
• LOG S: -5.68
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7