N-(2,6-dimethylphenyl)-4-[(4-ethoxypiperidin-1-yl)methyl]benzamide

• ChemBase编号: 721064
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N(C(=O)c1ccc(CN2CCC(CC2)OCC)cc1)c1c(cccc1C)C
• Canonical SMILES: CCOC1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C23H30N2O2/c1-4-27-21-12-14-25(15-13-21)16-19-8-10-20(11-9-19)23(26)24-22-17(2)6-5-7-18(22)3/h5-11,21H,4,12-16H2,1-3H3,(H,24,26)
• InChIKey: XKRPDGRMUMOAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-4-[(4-ethoxypiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-4-[(4-ethoxypiperidin-1-yl)methyl]benzamide
• 别名: N-(2,6-dimethylphenyl)-4-[(4-ethoxypiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.336115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4485717
• LogD (pH = 7.4): 3.1936815
• Log P: 4.351364
• 摩尔折射率: 113.4407 cm^3
• 极化性: 42.701748 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6