N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 314640
• 分子式: C15H19FN2O4S
• 平均质量: 342.3857632
• 单一同位素质量: 342.10495632
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1CN(C(=O)CC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O4S/c1-18-10-11(2-7-14(18)19)15(20)17-8-9-23(21,22)13-5-3-12(16)4-6-13/h3-6,11H,2,7-10H2,1H3,(H,17,20)
• InChIKey: JQLNFOKXJLXQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1-methyl-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.253808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17905869
• LogD (pH = 7.4): -0.17905863
• Log P: -0.17905857
• 摩尔折射率: 82.3728 cm^3
• 极化性: 32.529552 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.75
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5