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

• ChemBase编号: 366459
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-22-8-5-14(21-22)15(24)23-9-6-16(25,7-10-23)12-3-2-4-13(11-12)17(18,19)20/h2-5,8,11,25H,6-7,9-10H2,1H3
• InChIKey: OPGZPKXNQAODFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1-methylpyrazole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1-methyl-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): 1.9290972
• LogD (pH = 7.4): 1.9290984
• Log P: 1.9290985
• 摩尔折射率: 97.6614 cm^3
• 极化性: 31.604126 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: 0.1
• LOG S: -3.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3