2-(3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 827285
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: n1(cc(c2c1cccc2)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)CC(=O)N
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cn(c2c1cccc2)CC(=O)N)F
• InChI: InChI=1S/C24H26FN3O3/c1-31-22-9-8-18(25)11-20(22)24(30)16-5-4-10-27(12-16)13-17-14-28(15-23(26)29)21-7-3-2-6-19(17)21/h2-3,6-9,11,14,16H,4-5,10,12-13,15H2,1H3,(H2,26,29)
• InChIKey: QSCCGHFSFZFYOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.628833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.115649916
• LogD (pH = 7.4): 1.8840468
• Log P: 2.876409
• 摩尔折射率: 117.2153 cm^3
• 极化性: 45.919483 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.34
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 6