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

• ChemBase编号: 525175
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C24H28N2O3/c1-16-20-13-18(28-2)10-11-21(20)25-22(16)15-26-12-6-7-17(14-26)24(27)19-8-4-5-9-23(19)29-3/h4-5,8-11,13,17,25H,6-7,12,14-15H2,1-3H3
• InChIKey: FQTANAVRQFYCGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.19
• 极化表面积: 54.56 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.985048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7590842
• LogD (pH = 7.4): 3.5064597
• Log P: 4.114742
• 摩尔折射率: 115.5773 cm^3
• 极化性: 45.68898 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6