4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 488377
• 分子式: C17H24F2N2O3S
• 平均质量: 374.4458664
• 单一同位素质量: 374.14757008
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H24F2N2O3S/c18-15-5-1-6-16(19)14(15)9-8-13-4-2-10-21(12-13)17(22)7-3-11-25(20,23)24/h1,5-6,13H,2-4,7-12H2,(H2,20,23,24)
• InChIKey: ZGHAQAMGIXDPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.78469
• LogD (pH = 7.4): 1.7846713
• Log P: 1.7846906
• 摩尔折射率: 91.6887 cm^3
• 极化性: 35.770477 Å^3
• 极化表面积: 80.47 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: 1
• Log P: 2.36
• LOG S: -3.94
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 7