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

• ChemBase编号: 571029
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cc(c(cc1)O)C
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C18H24N2O3/c1-13-11-15(4-5-16(13)21)18(23)19-9-6-14(7-10-19)12-20-8-2-3-17(20)22/h4-5,11,14,21H,2-3,6-10,12H2,1H3
• InChIKey: UMJBWSOKXJPGLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4221958
• LogD (pH = 7.4): 1.4066191
• Log P: 1.4223984
• 摩尔折射率: 89.3875 cm^3
• 极化性: 33.70825 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3