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

• ChemBase编号: 544731
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H25N3O/c1-15-17-13-16(25-2)9-10-18(17)23-20(15)14-24-12-6-4-8-21(24)19-7-3-5-11-22-19/h3,5,7,9-11,13,21,23H,4,6,8,12,14H2,1-2H3
• InChIKey: YLOAEOYOZHBBRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.042246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8711668
• LogD (pH = 7.4): 3.5386806
• Log P: 3.939751
• 摩尔折射率: 100.8899 cm^3
• 极化性: 40.411053 Å^3
• 极化表面积: 41.15 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: 2.99
• LOG S: -1.89
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4