1,2-dimethyl-3-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 793595
• 分子式: C20H29N3
• 平均质量: 311.46436
• 单一同位素质量: 311.23614794
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: Cn1c(C)c(c2c1cccc2)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H29N3/c1-16-19(18-9-3-4-10-20(18)21(16)2)15-22-11-7-8-17(14-22)23-12-5-6-13-23/h3-4,9-10,17H,5-8,11-15H2,1-2H3
• InChIKey: FZSCKPGBDHOBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1,2-dimethyl-3-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}indole
• 别名: 1,2-dimethyl-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): -1.1324852
• LogD (pH = 7.4): 0.45047414
• Log P: 3.3266485
• 摩尔折射率: 98.5049 cm^3
• 极化性: 39.167755 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: 4.11
• LOG S: -2.87
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 3