2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(2R)-3-methylbutan-2-yl]benzamide

• ChemBase编号: 532741
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(C(=O)N[C@@H](C(C)C)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N[C@@H](C(C)C)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H32N2O4/c1-14(2)15(3)23-21(25)19-13-18(27-4)7-8-20(19)28-17-9-11-24(12-10-17)22(26)16-5-6-16/h7-8,13-17H,5-6,9-12H2,1-4H3,(H,23,25)/t15-/m1/s1
• InChIKey: ABRFXLYWBPUGIX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(2R)-3-methylbutan-2-yl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(2R)-3-methylbutan-2-yl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(1R)-1,2-dimethylpropyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.835798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4265943
• LogD (pH = 7.4): 2.4265945
• Log P: 2.4265945
• 摩尔折射率: 108.244 cm^3
• 极化性: 41.899483 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.97
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7