3,4,7-trimethyl-2-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 408187
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1C(CN2CCCC2)CCCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCCC1CN1CCCC1
• InChI: InChI=1S/C22H31N3O/c1-15-9-10-16(2)20-19(15)17(3)21(23-20)22(26)25-13-5-4-8-18(25)14-24-11-6-7-12-24/h9-10,18,23H,4-8,11-14H2,1-3H3
• InChIKey: GPOZSJWVKGBWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[2-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.194057
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.95383084
• LogD (pH = 7.4): 2.5376263
• Log P: 4.1648407
• 摩尔折射率: 108.3897 cm^3
• 极化性: 42.182705 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.18
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3