N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 769707
• 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)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-20-11-2-3-14(13-20)4-9-17(21)19-10-12-24(22,23)16-7-5-15(18)6-8-16/h5-8,14H,2-4,9-13H2,1H3,(H,19,21)
• InChIKey: KVDHZGPYIGDYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-(1-methylpiperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.622535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84648216
• LogD (pH = 7.4): 0.85681784
• Log P: 1.328058
• 摩尔折射率: 92.0004 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7