2-(1H-indol-3-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 335208
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N2O3/c1-28-19-8-4-6-16(12-19)23(27)17-7-5-11-25(15-17)22(26)13-18-14-24-21-10-3-2-9-20(18)21/h2-4,6,8-10,12,14,17,24H,5,7,11,13,15H2,1H3
• InChIKey: GYNPHJUNHXNWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]ethanone
• 别名: [1-(1H-indol-3-ylacetyl)piperidin-3-yl](3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.842096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1757514
• LogD (pH = 7.4): 3.1757514
• Log P: 3.1757514
• 摩尔折射率: 108.5759 cm^3
• 极化性: 42.915485 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.91
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5