4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

• ChemBase编号: 464918
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(CO)(C)C)cc1)C1CC1
• Canonical SMILES: OCC(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)(C)C
• InChI: InChI=1S/C20H28N2O4/c1-20(2,13-23)21-18(24)14-5-7-16(8-6-14)26-17-9-11-22(12-10-17)19(25)15-3-4-15/h5-8,15,17,23H,3-4,9-13H2,1-2H3,(H,21,24)
• InChIKey: IBRYSVHFAIZELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2-hydroxy-1,1-dimethylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.647611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93043685
• LogD (pH = 7.4): 0.93043727
• Log P: 0.93043727
• 摩尔折射率: 98.9671 cm^3
• 极化性: 38.168133 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.22
• LOG S: -3.74
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6