4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(4-methylphenyl)propyl]benzamide

• ChemBase编号: 423822
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(c2ccc(cc2)C)CC)cc1)C1CC1
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C26H32N2O3/c1-3-24(19-6-4-18(2)5-7-19)27-25(29)20-10-12-22(13-11-20)31-23-14-16-28(17-15-23)26(30)21-8-9-21/h4-7,10-13,21,23-24H,3,8-9,14-17H2,1-2H3,(H,27,29)
• InChIKey: MUUATOPYJHAVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(4-methylphenyl)propyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(4-methylphenyl)propyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[1-(4-methylphenyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.148155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.100379
• LogD (pH = 7.4): 4.1003795
• Log P: 4.1003795
• 摩尔折射率: 122.2144 cm^3
• 极化性: 47.04001 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6