2-(1-{1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 364453
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: C1(C(=O)N2CCC(n3nnc(c3)C(O)(C)C)CC2)(C(F)(F)F)CC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C15H21F3N4O2/c1-13(2,24)11-9-22(20-19-11)10-3-7-21(8-4-10)12(23)14(5-6-14)15(16,17)18/h9-10,24H,3-8H2,1-2H3
• InChIKey: VFTLJBIPBCOZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-[1-(1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2898196
• LogD (pH = 7.4): 1.2898201
• Log P: 1.2898203
• 摩尔折射率: 91.3743 cm^3
• 极化性: 30.045044 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.55
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3