2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(propan-2-yl)benzamide

• ChemBase编号: 476685
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(C(=O)N(C(C)C)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(C(C)C)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H30N2O4/c1-14(2)22(3)21(25)18-13-17(26-4)7-8-19(18)27-16-9-11-23(12-10-16)20(24)15-5-6-15/h7-8,13-16H,5-6,9-12H2,1-4H3
• InChIKey: FGJGFGKXGGNKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(propan-2-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-isopropyl-5-methoxy-N-methylbenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-isopropyl-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): 1.7627751
• LogD (pH = 7.4): 1.7627754
• Log P: 1.7627754
• 摩尔折射率: 104.1451 cm^3
• 极化性: 40.061768 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: 2.35
• LOG S: -3.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6