6-{[1-(2-chlorophenyl)piperidin-4-yl]amino}-2-methylheptan-2-ol

• ChemBase编号: 523187
• 分子式: C19H31ClN2O
• 平均质量: 338.91524
• 单一同位素质量: 338.2124913
• SMILES: N1(c2c(Cl)cccc2)CCC(NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: CC(NC1CCN(CC1)c1ccccc1Cl)CCCC(O)(C)C
• InChI: InChI=1S/C19H31ClN2O/c1-15(7-6-12-19(2,3)23)21-16-10-13-22(14-11-16)18-9-5-4-8-17(18)20/h4-5,8-9,15-16,21,23H,6-7,10-14H2,1-3H3
• InChIKey: AZVWGGBMDDNTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(2-chlorophenyl)piperidin-4-yl]amino}-2-methylheptan-2-ol
• IUPAC传统名: 6-{[1-(2-chlorophenyl)piperidin-4-yl]amino}-2-methylheptan-2-ol
• 别名: 6-{[1-(2-chlorophenyl)-4-piperidinyl]amino}-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5378976
• LogD (pH = 7.4): 0.82905525
• Log P: 3.7746084
• 摩尔折射率: 99.3269 cm^3
• 极化性: 38.69301 Å^3
• 极化表面积: 35.5 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: 2
• 质子供体: 2
• Log P: 3.69
• LOG S: -3.81
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7