1-[1-(1,7-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 852387
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cc2c(n1C)c(C)ccc2)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-17-7-6-10-20-16-21(25(2)23(17)20)24(28)26-13-11-19(12-14-26)22(27)15-18-8-4-3-5-9-18/h3-10,16,19,22,27H,11-15H2,1-2H3
• InChIKey: VUUXRDLMDYPUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,7-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(1,7-dimethylindole-2-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8786604
• LogD (pH = 7.4): 3.8786604
• Log P: 3.8786604
• 摩尔折射率: 113.4118 cm^3
• 极化性: 44.226784 Å^3
• 极化表面积: 45.47 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: 2.57
• LOG S: -4.14
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4