N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 791637
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CCCC1)CC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)CN1CCCCC1=O
• InChI: InChI=1S/C17H23N3O2/c1-12-7-8-18-14(10-12)17(13-5-6-13)19-15(21)11-20-9-3-2-4-16(20)22/h7-8,10,13,17H,2-6,9,11H2,1H3,(H,19,21)
• InChIKey: YYCXLNNYERFCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.098695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0016706
• LogD (pH = 7.4): 1.0765287
• Log P: 1.0775797
• 摩尔折射率: 83.2211 cm^3
• 极化性: 32.413395 Å^3
• 极化表面积: 62.3 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: 0.61
• LOG S: -0.62
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5