6-{[1-(3-chlorophenyl)piperidin-4-yl]amino}-2-methylheptan-2-ol

• ChemBase编号: 699956
• 分子式: C19H31ClN2O
• 平均质量: 338.91524
• 单一同位素质量: 338.2124913
• SMILES: N1(c2cc(Cl)ccc2)CCC(NC(CCCC(O)(C)C)C)CC1
• Canonical SMILES: CC(NC1CCN(CC1)c1cccc(c1)Cl)CCCC(O)(C)C
• InChI: InChI=1S/C19H31ClN2O/c1-15(6-5-11-19(2,3)23)21-17-9-12-22(13-10-17)18-8-4-7-16(20)14-18/h4,7-8,14-15,17,21,23H,5-6,9-13H2,1-3H3
• InChIKey: LUMVIHUIJWMMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(3-chlorophenyl)piperidin-4-yl]amino}-2-methylheptan-2-ol
• IUPAC传统名: 6-{[1-(3-chlorophenyl)piperidin-4-yl]amino}-2-methylheptan-2-ol
• 别名: 6-{[1-(3-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): 0.5377196
• LogD (pH = 7.4): 0.82905275
• Log P: 3.7746084
• 摩尔折射率: 99.3269 cm^3
• 极化性: 38.689514 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