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

• ChemBase编号: 694482
• 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)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-2-24-12-13(11-22-24)16(25)23-8-6-17(26,7-9-23)14-4-3-5-15(10-14)18(19,20)21/h3-5,10-12,26H,2,6-9H2,1H3
• InChIKey: TZHNNOUFZRUZGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9000432
• LogD (pH = 7.4): 1.9000559
• Log P: 1.9000561
• 摩尔折射率: 102.782 cm^3
• 极化性: 33.413776 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4