N-[(2-chloro-4-fluorophenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 680020
• 分子式: C14H16ClFN2O2
• 平均质量: 298.7404432
• 单一同位素质量: 298.08843366
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H16ClFN2O2/c15-12-7-11(16)5-4-10(12)8-17-13(19)9-18-6-2-1-3-14(18)20/h4-5,7H,1-3,6,8-9H2,(H,17,19)
• InChIKey: ZEYBQZNARYQINZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.70822
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4545718
• LogD (pH = 7.4): 1.4545717
• Log P: 1.454572
• 摩尔折射率: 74.1929 cm^3
• 极化性: 28.38612 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.34
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4