N-[(2,4-dimethoxyphenyl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 335200
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(NCc1c(cc(cc1)OC)OC)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C21H26N2O3/c1-25-19-10-9-18(20(12-19)26-2)14-23-21(24)16-7-5-15(6-8-16)17-4-3-11-22-13-17/h5-10,12,17,22H,3-4,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: MQMJNQJQQSKAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-(2,4-dimethoxybenzyl)-4-piperidin-3-ylbenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.34
• 极化表面积: 59.59 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.072966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5786626
• LogD (pH = 7.4): 0.13280463
• Log P: 2.6397114
• 摩尔折射率: 102.9161 cm^3
• 极化性: 39.552616 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6