4-(1H-imidazol-1-ylmethyl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol

• ChemBase编号: 551743
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C21H26N4O2/c1-14-4-5-15(2)18-17(14)16(3)19(23-18)20(26)25-9-6-21(27,7-10-25)12-24-11-8-22-13-24/h4-5,8,11,13,23,27H,6-7,9-10,12H2,1-3H3
• InChIKey: QZMOKWYMWOJMSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4487523
• LogD (pH = 7.4): 1.9132433
• Log P: 1.9790207
• 摩尔折射率: 106.5718 cm^3
• 极化性: 40.92904 Å^3
• 极化表面积: 74.15 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: 0.78
• LOG S: -2.54
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3