N-[(2-methylphenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 496389
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCC1)C1CN(CC(=O)NCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)N1CCCC1=O)NCc1ccccc1C
• InChI: InChI=1S/C19H27N3O2/c1-15-6-2-3-7-16(15)12-20-18(23)14-21-10-4-8-17(13-21)22-11-5-9-19(22)24/h2-3,6-7,17H,4-5,8-14H2,1H3,(H,20,23)
• InChIKey: KYHZMUKQHOJHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• 别名: N-(2-methylbenzyl)-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.567478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20593493
• LogD (pH = 7.4): 1.1275386
• Log P: 1.2608871
• 摩尔折射率: 94.8422 cm^3
• 极化性: 36.67382 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.78
• LOG S: -3.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5