1-[1-(3-hydroxy-4-methylbenzoyl)piperidin-4-yl]pyrrolidin-2-one

• ChemBase编号: 839931
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)CCC1)C1CCN(C(=O)c2cc(c(cc2)C)O)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C17H22N2O3/c1-12-4-5-13(11-15(12)20)17(22)18-9-6-14(7-10-18)19-8-2-3-16(19)21/h4-5,11,14,20H,2-3,6-10H2,1H3
• InChIKey: MHIXHYHFEVKUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-hydroxy-4-methylbenzoyl)piperidin-4-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[1-(3-hydroxy-4-methylbenzoyl)piperidin-4-yl]pyrrolidin-2-one
• 别名: 1-[1-(3-hydroxy-4-methylbenzoyl)piperidin-4-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.197857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9617109
• LogD (pH = 7.4): 0.9549772
• Log P: 0.9617977
• 摩尔折射率: 84.5695 cm^3
• 极化性: 31.872118 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.18
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2