1-[(4-fluorophenyl)methanesulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 398933
• 分子式: C17H22FN3O2S
• 平均质量: 351.4388832
• 单一同位素质量: 351.14167618
• SMILES: S(=O)(=O)(N1C(CCn2nccc2)CCCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H22FN3O2S/c18-16-7-5-15(6-8-16)14-24(22,23)21-12-2-1-4-17(21)9-13-20-11-3-10-19-20/h3,5-8,10-11,17H,1-2,4,9,12-14H2
• InChIKey: ZDOODXYXRSJEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methanesulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(4-fluorophenyl)methanesulfonyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(4-fluorobenzyl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1310048
• LogD (pH = 7.4): 2.131139
• Log P: 2.1311407
• 摩尔折射率: 102.4831 cm^3
• 极化性: 35.736614 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.21
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5