1-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 482053
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H23F3N4O2/c1-21-13(10-14(20-21)16(17,18)19)15(25)23-6-2-11(3-7-23)22-8-4-12(24)5-9-22/h10-12,24H,2-9H2,1H3
• InChIKey: QWFKGTSLJMEPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.995208
• LogD (pH = 7.4): -1.4233536
• Log P: 0.22766395
• 摩尔折射率: 98.4878 cm^3
• 极化性: 32.089878 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.62
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3