1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 722598
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-2-15-14(11-22-23-15)16(25)24-8-6-17(26,7-9-24)12-4-3-5-13(10-12)18(19,20)21/h3-5,10-11,26H,2,6-9H2,1H3,(H,22,23)
• InChIKey: CJJVEYZNPMQFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 11.5306015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.25132
• LogD (pH = 7.4): 2.2514443
• Log P: 2.2514782
• 摩尔折射率: 92.0358 cm^3
• 极化性: 33.414272 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4