1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 843068
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCC(CC1)(c1ccc(cc1)F)O)c2)C)C
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H23FN2O2/c1-14-15(2)24-20-8-3-16(13-19(14)20)21(26)25-11-9-22(27,10-12-25)17-4-6-18(23)7-5-17/h3-8,13,24,27H,9-12H2,1-2H3
• InChIKey: AAGPRLJKTDPSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966331
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.191986
• LogD (pH = 7.4): 3.191986
• Log P: 3.1919863
• 摩尔折射率: 104.6501 cm^3
• 极化性: 40.222992 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.15
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2