N-[1-(4-chlorophenyl)cyclobutyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 721698
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1(C(=O)CCCC1)CC(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NC1(CCC1)c1ccc(cc1)Cl)CN1CCCCC1=O
• InChI: InChI=1S/C17H21ClN2O2/c18-14-7-5-13(6-8-14)17(9-3-10-17)19-15(21)12-20-11-2-1-4-16(20)22/h5-8H,1-4,9-12H2,(H,19,21)
• InChIKey: JFALOJMIOADVNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.79583
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1457717
• LogD (pH = 7.4): 2.1457703
• Log P: 2.145772
• 摩尔折射率: 85.6783 cm^3
• 极化性: 33.42136 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: 3.06
• LOG S: -4.15
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4