3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 460626
• 分子式: C17H25FN4O2S
• 平均质量: 368.4694032
• 单一同位素质量: 368.16822528
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCCS(=O)(=O)N(C)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25FN4O2S/c1-21(2)25(23,24)11-5-10-22-9-4-3-6-16(22)17-19-14-8-7-13(18)12-15(14)20-17/h7-8,12,16H,3-6,9-11H2,1-2H3,(H,19,20)
• InChIKey: NBEZJERVGKJQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.477525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06549083
• LogD (pH = 7.4): 1.3231902
• Log P: 1.4318182
• 摩尔折射率: 95.8224 cm^3
• 极化性: 38.829445 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5