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

• ChemBase编号: 646394
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c1-27-21-10-9-16(12-22(21)28-2)23(26)17-6-5-11-25(14-17)15-18-13-24-20-8-4-3-7-19(18)20/h3-4,7-10,12-13,17,24H,5-6,11,14-15H2,1-2H3
• InChIKey: CJNWCVYTAYRIAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.869031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6988627
• LogD (pH = 7.4): 2.4207034
• Log P: 3.6813192
• 摩尔折射率: 110.6586 cm^3
• 极化性: 43.922894 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: 4.02
• LOG S: -3.8
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4