2-methyl-4-(4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 424248
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C24H32N2O2/c1-24(2,28)16-15-19-9-11-20(12-10-19)23(27)26-18-6-4-8-22(26)14-13-21-7-3-5-17-25-21/h3,5,7,9-12,17,22,28H,4,6,8,13-16,18H2,1-2H3
• InChIKey: SFDXEEHXWMOJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-({2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9110003
• LogD (pH = 7.4): 3.9577177
• Log P: 3.9583497
• 摩尔折射率: 113.3588 cm^3
• 极化性: 43.77275 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.81
• LOG S: -3.07
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7