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

• ChemBase编号: 377249
• 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(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N3O2/c1-12-15(11-23(2)22-12)16(25)24-8-6-17(26,7-9-24)13-4-3-5-14(10-13)18(19,20)21/h3-5,10-11,26H,6-9H2,1-2H3
• InChIKey: PWFZICQWZUUPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1,3-dimethylpyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1,3-dimethyl-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): 1.6744739
• LogD (pH = 7.4): 1.6746165
• Log P: 1.6746184
• 摩尔折射率: 102.6249 cm^3
• 极化性: 33.340424 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3