N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 652568
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-13(2)20-10-3-4-14(12-20)17(21)19-9-11-24(22,23)16-7-5-15(18)6-8-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,19,21)
• InChIKey: RKVPLCXTBQTDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-isopropylpiperidine-3-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1-isopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.546902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2048509
• LogD (pH = 7.4): 0.56443727
• Log P: 1.5462246
• 摩尔折射率: 91.9147 cm^3
• 极化性: 36.42764 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6