2-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 789532
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CCc1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C21H25N3O2/c25-20-11-5-7-14-23(20)17-21(26)24(16-19-10-4-6-13-22-19)15-12-18-8-2-1-3-9-18/h1-4,6,8-10,13H,5,7,11-12,14-17H2
• InChIKey: ULVACKOKLWPCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.412888
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7907495
• LogD (pH = 7.4): 1.8082076
• Log P: 1.8084352
• 摩尔折射率: 100.7569 cm^3
• 极化性: 39.12383 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.13
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7