4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(3,3,5,5-tetramethylcyclohexyl)benzamide

• ChemBase编号: 833841
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: C(=O)(NC1CC(CC(C1)(C)C)(C)C)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C25H38N2O4/c1-17(28)27-11-9-20(10-12-27)31-21-8-7-18(13-22(21)30-6)23(29)26-19-14-24(2,3)16-25(4,5)15-19/h7-8,13,19-20H,9-12,14-16H2,1-6H3,(H,26,29)
• InChIKey: KQTJQOYRZOFACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(3,3,5,5-tetramethylcyclohexyl)benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(3,3,5,5-tetramethylcyclohexyl)benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxy-N-(3,3,5,5-tetramethylcyclohexyl)benzamide

理论计算性质

Provided by Chembridge

• Log P: 3.5
• LOG S: -5.41
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 121.7434 cm^3
• 极化性: 47.415676 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.801456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9593227
• LogD (pH = 7.4): 2.9593232
• Log P: 2.9593232