4-methoxy-N-(2-methoxyethyl)-2-{[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 834096
• 分子式: C26H42N2O4
• 平均质量: 446.62268
• 单一同位素质量: 446.31445783
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C2CC(CC(C2)(C)C)(C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C1CC(C)(C)CC(C1)(C)C)OC
• InChI: InChI=1S/C26H42N2O4/c1-25(2)16-19(17-26(3,4)18-25)28-12-9-20(10-13-28)32-23-15-21(31-6)7-8-22(23)24(29)27-11-14-30-5/h7-8,15,19-20H,9-14,16-18H2,1-6H3,(H,27,29)
• InChIKey: JGJOPUZSABZZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(3,3,5,5-tetramethylcyclohexyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.198556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20312673
• LogD (pH = 7.4): 0.8431288
• Log P: 3.6854532
• 摩尔折射率: 128.5157 cm^3
• 极化性: 50.263912 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.49
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6