4-(3-hydroxy-3-methylbutyl)-N-(2-oxopiperidin-3-yl)benzamide

• ChemBase编号: 676761
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(NC1C(=O)NCCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1CCCNC1=O
• InChI: InChI=1S/C17H24N2O3/c1-17(2,22)10-9-12-5-7-13(8-6-12)15(20)19-14-4-3-11-18-16(14)21/h5-8,14,22H,3-4,9-11H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: KODXWICRUQHOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-(2-oxopiperidin-3-yl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-(2-oxopiperidin-3-yl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-(2-oxo-3-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.925671
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2230644
• LogD (pH = 7.4): 1.2230644
• Log P: 1.2230645
• 摩尔折射率: 85.3518 cm^3
• 极化性: 32.60707 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.46
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5