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

• ChemBase编号: 403465
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-2-24-9-6-15(22-24)16(25)23-10-7-17(26,8-11-23)13-4-3-5-14(12-13)18(19,20)21/h3-6,9,12,26H,2,7-8,10-11H2,1H3
• InChIKey: CNUTWPMHMAZSAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2859051
• LogD (pH = 7.4): 2.2859063
• Log P: 2.2859066
• 摩尔折射率: 102.41 cm^3
• 极化性: 33.41757 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: 0.63
• LOG S: -2.42
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4