1-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methylpiperidine-3-carboxamide

• ChemBase编号: 479326
• 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)C1(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-3-20-11-4-9-17(2,13-20)16(21)19-10-12-24(22,23)15-7-5-14(18)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,19,21)
• InChIKey: RHKNLCZMZNMNJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0798877
• LogD (pH = 7.4): 0.6880384
• Log P: 1.6856638
• 摩尔折射率: 91.9969 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: 1.8
• LOG S: -3.34
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6