1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 614504
• 分子式: C22H22FN3OS
• 平均质量: 395.4929832
• 单一同位素质量: 395.14676156
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C22H22FN3OS/c1-15-3-2-4-19(13-15)28-18-9-11-26(12-10-18)22(27)21-14-20(24-25-21)16-5-7-17(23)8-6-16/h2-8,13-14,18H,9-12H2,1H3,(H,24,25)
• InChIKey: VWOVWPOAIJWFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-[(3-methylphenyl)sulfanyl]piperidine
• 别名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-[(3-methylphenyl)thio]piperidine

理论计算性质

JChem

• Acid pKa: 9.403866
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.415093
• LogD (pH = 7.4): 4.410988
• Log P: 4.415166
• 摩尔折射率: 112.8948 cm^3
• 极化性: 43.45427 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.99
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4