N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 640111
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: N1(C(=O)CCCC1)CC(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O3/c17-14-6-4-13(5-7-14)12-22-10-8-18-15(20)11-19-9-2-1-3-16(19)21/h4-7H,1-3,8-12H2,(H,18,20)
• InChIKey: UVLFWYBZBDSDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.634003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2648945
• LogD (pH = 7.4): 1.2648945
• Log P: 1.2648945
• 摩尔折射率: 85.02 cm^3
• 极化性: 33.02499 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.66
• LOG S: -2.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7