1-methyl-3-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 688557
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: Cn1cc(c2c1cccc2)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C19H27N3/c1-20-13-16(18-8-2-3-9-19(18)20)14-21-10-6-7-17(15-21)22-11-4-5-12-22/h2-3,8-9,13,17H,4-7,10-12,14-15H2,1H3
• InChIKey: GAHOGQPLRJFDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-3-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}indole
• 别名: 1-methyl-3-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1896924
• LogD (pH = 7.4): 0.31514797
• Log P: 3.127087
• 摩尔折射率: 93.3552 cm^3
• 极化性: 37.40448 Å^3
• 极化表面积: 11.41 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: 0
• Log P: 3.66
• LOG S: -2.56
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 3