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

• ChemBase编号: 721246
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(C(=O)N2CCC(N3C(=O)CCC3)CC2)c(c(ccc1)C)OC
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C18H24N2O3/c1-13-5-3-6-15(17(13)23-2)18(22)19-11-8-14(9-12-19)20-10-4-7-16(20)21/h3,5-6,14H,4,7-12H2,1-2H3
• InChIKey: NGKSXYVFDSXGLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1076915
• LogD (pH = 7.4): 1.1076918
• Log P: 1.1076918
• 摩尔折射率: 89.0518 cm^3
• 极化性: 33.781357 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.05
• LOG S: -2.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3