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

• ChemBase编号: 348400
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C17H22N2O3/c1-12-6-7-13(10-15(12)20)17(22)18-8-2-4-14(11-18)19-9-3-5-16(19)21/h6-7,10,14,20H,2-5,8-9,11H2,1H3
• InChIKey: UKMMJPHXTPDRKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.197616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4191139
• LogD (pH = 7.4): 1.4123764
• Log P: 1.4192007
• 摩尔折射率: 84.3487 cm^3
• 极化性: 31.872107 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: 0.3
• LOG S: -2.39
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2