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

• ChemBase编号: 313747
• 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(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)15-5-1-3-13(11-15)6-7-14-4-2-10-24(12-14)17(25)16-8-9-22-23-16/h1,3,5,8-9,11,14H,2,4,6-7,10,12H2,(H,22,23)
• InChIKey: VQQKGHCRNNYQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrazole-3-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1H-pyrazole-3-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(1H-pyrazol-3-ylcarbonyl)-3-{2-[3-(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: 32.737373 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