1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 396496
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-14(2)18-12-19(26-25-18)20(28)27-11-5-6-15(13-27)9-10-16-7-3-4-8-17(16)21(22,23)24/h3-4,7-8,12,14-15H,5-6,9-11,13H2,1-2H3,(H,25,26)
• InChIKey: DOLZPNLMWVSWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.722616
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.986318
• LogD (pH = 7.4): 4.984432
• Log P: 4.9864445
• 摩尔折射率: 104.1719 cm^3
• 极化性: 38.127434 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6