4-fluoro-3-[2-(pyridin-3-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 580126
• 分子式: C17H18FN3O3S
• 平均质量: 363.4065232
• 单一同位素质量: 363.10529067
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCCCC1c1cccnc1)S(=O)(=O)N
• InChI: InChI=1S/C17H18FN3O3S/c18-15-7-6-13(25(19,23)24)10-14(15)17(22)21-9-2-1-5-16(21)12-4-3-8-20-11-12/h3-4,6-8,10-11,16H,1-2,5,9H2,(H2,19,23,24)
• InChIKey: ZGQGBFMPUXXXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[2-(pyridin-3-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-[2-(pyridin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
• 别名: 4-fluoro-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.548977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3682836
• LogD (pH = 7.4): 1.4332322
• Log P: 1.4369048
• 摩尔折射率: 91.572 cm^3
• 极化性: 35.351696 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.78
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 3