4-(pyridin-3-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol

• ChemBase编号: 512379
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-14-6-7-15(2)19-18(14)16(3)20(24-19)21(26)25-11-8-22(27,9-12-25)17-5-4-10-23-13-17/h4-7,10,13,24,27H,8-9,11-12H2,1-3H3
• InChIKey: KUMQJQDFTCOLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(pyridin-3-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol
• 别名: 4-(3-pyridinyl)-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.644358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.524414
• LogD (pH = 7.4): 2.578153
• Log P: 2.5788946
• 摩尔折射率: 107.087 cm^3
• 极化性: 41.459343 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.89
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2