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

• ChemBase编号: 789053
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-15-7-8-16(2)19-18(15)17(3)20(23-19)21(26)25-12-6-9-22(27,14-25)13-24-10-4-5-11-24/h7-8,23,27H,4-6,9-14H2,1-3H3
• InChIKey: FWXYKROHNDWYMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.799613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4003112
• LogD (pH = 7.4): 0.9673188
• Log P: 2.9539387
• 摩尔折射率: 109.9706 cm^3
• 极化性: 42.776527 Å^3
• 极化表面积: 59.57 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: 1.88
• LOG S: -3.5
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3