2-(3-fluorophenyl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 753635
• 分子式: C19H18FN3OS
• 平均质量: 355.4291232
• 单一同位素质量: 355.11546143
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C19H18FN3OS/c20-15-5-3-4-13(10-15)18-6-1-2-8-23(18)19(24)17-11-16(21-22-17)14-7-9-25-12-14/h3-5,7,9-12,18H,1-2,6,8H2,(H,21,22)
• InChIKey: ZNUOFJRFCNWHBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.232665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0861583
• LogD (pH = 7.4): 4.080067
• Log P: 4.0862494
• 摩尔折射率: 97.0059 cm^3
• 极化性: 37.31103 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3