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

• ChemBase编号: 574318
• 分子式: C14H20F3N3O2
• 平均质量: 319.3227096
• 单一同位素质量: 319.15076156
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H20F3N3O2/c1-2-4-13(9-21)5-3-6-20(8-13)12(22)10-7-11(19-18-10)14(15,16)17/h7,21H,2-6,8-9H2,1H3,(H,18,19)
• InChIKey: YSWILIGFECSLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-propyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-propyl-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}methanol
• 别名: (3-propyl-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 8.339008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9602146
• LogD (pH = 7.4): 1.9147432
• Log P: 1.9608282
• 摩尔折射率: 76.0848 cm^3
• 极化性: 27.720613 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.54
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5