N-(4-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 434269
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(C1CN(Cc2ccc(NC(=O)C)cc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H28N2O4/c1-16(26)24-20-9-6-17(7-10-20)14-25-12-4-5-19(15-25)23(27)18-8-11-21(28-2)22(13-18)29-3/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,24,26)
• InChIKey: FJQPSVZXPSWAEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.352253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32532403
• LogD (pH = 7.4): 2.09242
• Log P: 2.8202677
• 摩尔折射率: 114.4351 cm^3
• 极化性: 43.574284 Å^3
• 极化表面积: 67.87 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: 3.05
• LOG S: -3.6
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5