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

• ChemBase编号: 542814
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H25N3O2/c1-15-6-5-7-17-14-19(24(2)20(15)17)22(27)25-12-9-16(10-13-25)21(26)18-8-3-4-11-23-18/h3-8,11,14,16,21,26H,9-10,12-13H2,1-2H3
• InChIKey: HFFHHYRRCQAOID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.556624
• LogD (pH = 7.4): 2.6053271
• Log P: 2.605988
• 摩尔折射率: 106.0528 cm^3
• 极化性: 41.536945 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.28
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3