2-[(1-acetylpiperidin-4-yl)oxy]-N-benzyl-5-methoxy-N-methylbenzamide

• ChemBase编号: 331042
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(C(=O)N(Cc2ccccc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccccc1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H28N2O4/c1-17(26)25-13-11-19(12-14-25)29-22-10-9-20(28-3)15-21(22)23(27)24(2)16-18-7-5-4-6-8-18/h4-10,15,19H,11-14,16H2,1-3H3
• InChIKey: GGSBWZNSUHZDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-benzyl-5-methoxy-N-methylbenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-benzyl-5-methoxy-N-methylbenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-benzyl-5-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9340692
• LogD (pH = 7.4): 1.9340693
• Log P: 1.9340693
• 摩尔折射率: 112.1911 cm^3
• 极化性: 43.002644 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.7
• LOG S: -2.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5