4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(2-methylphenyl)methyl]benzamide

• ChemBase编号: 400403
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3c(C)cccc3)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C23H28N2O4/c1-16-6-4-5-7-19(16)15-24-23(27)18-8-9-21(22(14-18)28-3)29-20-10-12-25(13-11-20)17(2)26/h4-9,14,20H,10-13,15H2,1-3H3,(H,24,27)
• InChIKey: HHXFJIPGBWIQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(2-methylphenyl)methyl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(2-methylphenyl)methyl]benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxy-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.6887045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2238145
• LogD (pH = 7.4): 2.2238145
• Log P: 2.2238147
• 摩尔折射率: 112.3356 cm^3
• 极化性: 42.926163 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 1.81
• LOG S: -4.63
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5