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

• ChemBase编号: 459739
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H29N3O/c1-15-18-12-17(24-2)7-8-19(18)21-20(15)14-22-9-5-6-16(13-22)23-10-3-4-11-23/h7-8,12,16,21H,3-6,9-11,13-14H2,1-2H3
• InChIKey: DCQLOKRQUVJICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.04272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6237649
• LogD (pH = 7.4): 0.5869246
• Log P: 3.1791623
• 摩尔折射率: 99.8404 cm^3
• 极化性: 39.878548 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.6
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 3