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

• ChemBase编号: 405998
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CC(c1ccccc1)O)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H30N2O5/c1-17(27)26-13-11-19(12-14-26)31-23-10-9-20(30-3)15-21(23)24(29)25(2)16-22(28)18-7-5-4-6-8-18/h4-10,15,19,22,28H,11-14,16H2,1-3H3
• InChIKey: IFJLVYCSDJMJGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3037342
• LogD (pH = 7.4): 1.3037343
• Log P: 1.3037343
• 摩尔折射率: 118.1536 cm^3
• 极化性: 45.47259 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -3.57
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6