2-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 766411
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1(cc(c2c1cccc2)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)CC(=O)N
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C26H31N3O3/c1-17-11-20(12-18(2)26(17)32-3)25(31)19-7-6-10-28(13-19)14-21-15-29(16-24(27)30)23-9-5-4-8-22(21)23/h4-5,8-9,11-12,15,19H,6-7,10,13-14,16H2,1-3H3,(H2,27,30)
• InChIKey: DKZPPDWHCLETQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.3598027
• Log P: 3.76055
• 摩尔折射率: 127.0813 cm^3
• 极化性: 49.81555 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.09043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6805089

Provided by Chembridge

• Log P: 4.46
• LOG S: -3.98
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1