3-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2-methyl-1H-indole

• ChemBase编号: 392974
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c([nH]c2c1cccc2)C)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H28N2O3/c1-16-21(19-8-4-5-9-22(19)25-16)15-26-12-6-7-17(14-26)24(27)20-11-10-18(28-2)13-23(20)29-3/h4-5,8-11,13,17,25H,6-7,12,14-15H2,1-3H3
• InChIKey: JROJDGNPVQRXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2-methyl-1H-indole
• IUPAC传统名: 3-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2-methyl-1H-indole
• 别名: (2,4-dimethoxyphenyl){1-[(2-methyl-1H-indol-3-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.894882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8860166
• LogD (pH = 7.4): 2.6034036
• Log P: 3.8808806
• 摩尔折射率: 115.8083 cm^3
• 极化性: 45.687386 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -4.16
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4