N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 587541
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: c1(C(=O)NCCNC(=O)CCN2C(=O)CCCC2)c(Cl)cccc1
• Canonical SMILES: O=C(CCN1CCCCC1=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O3/c18-14-6-2-1-5-13(14)17(24)20-10-9-19-15(22)8-12-21-11-4-3-7-16(21)23/h1-2,5-6H,3-4,7-12H2,(H,19,22)(H,20,24)
• InChIKey: KPBYATVVNWFMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(2-oxopiperidin-1-yl)propanamide
• 别名: 2-chloro-N-(2-{[3-(2-oxopiperidin-1-yl)propanoyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.568502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.70044667
• LogD (pH = 7.4): 0.70044655
• Log P: 0.70044684
• 摩尔折射率: 92.1274 cm^3
• 极化性: 35.213535 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.33
• LOG S: -3.36
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7