N-[(3,4-dimethoxyphenyl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 603808
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(NCc1cc(c(cc1)OC)OC)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COc1cc(CNC(=O)c2ccc(cc2)C2CCCNC2)ccc1OC
• InChI: InChI=1S/C21H26N2O3/c1-25-19-10-5-15(12-20(19)26-2)13-23-21(24)17-8-6-16(7-9-17)18-4-3-11-22-14-18/h5-10,12,18,22H,3-4,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: JARCGYABRBFDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.117272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5786628
• LogD (pH = 7.4): 0.13280162
• Log P: 2.6397114
• 摩尔折射率: 102.9161 cm^3
• 极化性: 39.55393 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.36
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6