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

• ChemBase编号: 473349
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1(cc(c2c1cccc2)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)CC(=O)N
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C25H29N3O4/c1-31-22-10-9-17(12-23(22)32-2)25(30)18-6-5-11-27(13-18)14-19-15-28(16-24(26)29)21-8-4-3-7-20(19)21/h3-4,7-10,12,15,18H,5-6,11,13-14,16H2,1-2H3,(H2,26,29)
• InChIKey: VBSSJVPIYVKBRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.038708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41034043
• LogD (pH = 7.4): 1.3101197
• Log P: 2.576036
• 摩尔折射率: 123.4621 cm^3
• 极化性: 48.789886 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.9
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6