N-[(3-chloro-2-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 563039
• 分子式: C15H19ClN2O2
• 平均质量: 294.77656
• 单一同位素质量: 294.11350554
• SMILES: N1(C(=O)CCCC1)CC(=O)NCc1c(c(Cl)ccc1)C
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1cccc(c1C)Cl
• InChI: InChI=1S/C15H19ClN2O2/c1-11-12(5-4-6-13(11)16)9-17-14(19)10-18-8-3-2-7-15(18)20/h4-6H,2-3,7-10H2,1H3,(H,17,19)
• InChIKey: OOWZIHCAQAYYNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8252914
• LogD (pH = 7.4): 1.8252914
• Log P: 1.8252914
• 摩尔折射率: 79.0177 cm^3
• 极化性: 30.396425 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: 1.98
• LOG S: -3.04
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4