1-(1H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 317636
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: N1(C(=O)c2n[nH]cc2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)15-6-2-1-5-14(15)8-7-13-4-3-11-24(12-13)17(25)16-9-10-22-23-16/h1-2,5-6,9-10,13H,3-4,7-8,11-12H2,(H,22,23)
• InChIKey: UDAWSACMQVMNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(1H-pyrazol-3-ylcarbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• Acid pKa: 10.321402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.077393
• LogD (pH = 7.4): 4.076885
• Log P: 4.077401
• 摩尔折射率: 90.1295 cm^3
• 极化性: 32.73815 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.79
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5