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

• ChemBase编号: 692369
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-22-11-12(10-21-22)15(24)23-7-5-16(25,6-8-23)13-3-2-4-14(9-13)17(18,19)20/h2-4,9-11,25H,5-8H2,1H3
• InChIKey: FWJLPPSCGPPDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1-methylpyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1-methyl-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): 1.5432345
• LogD (pH = 7.4): 1.5432479
• Log P: 1.5432482
• 摩尔折射率: 98.0334 cm^3
• 极化性: 31.600367 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: 0.72
• LOG S: -2.39
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3