1-(4-fluorobenzenesulfonyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 482618
• 分子式: C17H22FN3O2S
• 平均质量: 351.4388832
• 单一同位素质量: 351.14167618
• SMILES: S(=O)(=O)(N1C(CCc2n(ccn2)C)CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C17H22FN3O2S/c1-20-13-11-19-17(20)10-7-15-4-2-3-12-21(15)24(22,23)16-8-5-14(18)6-9-16/h5-6,8-9,11,13,15H,2-4,7,10,12H2,1H3
• InChIKey: YEKODGDARBBPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorobenzenesulfonyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-(4-fluorobenzenesulfonyl)-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-[(4-fluorophenyl)sulfonyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.774537
• LogD (pH = 7.4): 2.4694521
• Log P: 2.5079834
• 摩尔折射率: 91.2834 cm^3
• 极化性: 35.629784 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4