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

• ChemBase编号: 488403
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(C(=O)C2CN(Cc3[nH]c4c(c3)cccc4)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-27-19-9-10-20(22(13-19)28-2)23(26)17-7-5-11-25(14-17)15-18-12-16-6-3-4-8-21(16)24-18/h3-4,6,8-10,12-13,17,24H,5,7,11,14-15H2,1-2H3
• InChIKey: XUISZGVNZUCQCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.552274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4453642
• LogD (pH = 7.4): 3.1429574
• Log P: 3.6013203
• 摩尔折射率: 110.5361 cm^3
• 极化性: 43.923508 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: 4.37
• LOG S: -3.95
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4