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

• ChemBase编号: 690650
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c16-15(17,18)13-9-12(19-20-13)14(24)22-5-1-10(2-6-22)21-7-3-11(23)4-8-21/h9-11,23H,1-8H2,(H,19,20)
• InChIKey: XTLOOPNIRIBTBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.155949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.108115
• LogD (pH = 7.4): -1.5835528
• Log P: -0.9567977
• 摩尔折射率: 83.2718 cm^3
• 极化性: 30.355783 Å^3
• 极化表面积: 72.46 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: 2
• Log P: -0.46
• LOG S: -2.64
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3