[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 517610
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H25N3O2/c1-14-6-7-18-17(13-14)15(2)20(24-18)22(27)25-11-8-16(9-12-25)21(26)19-5-3-4-10-23-19/h3-7,10,13,16,21,24,26H,8-9,11-12H2,1-2H3
• InChIKey: YFNDUXVRUWNGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.338288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8463693
• LogD (pH = 7.4): 2.8950722
• Log P: 2.8957334
• 摩尔折射率: 106.1973 cm^3
• 极化性: 41.53935 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.92
• LOG S: -1.34
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3