1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 502929
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: C(c1ccc(C(=O)C2CN(CCn3ncnc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)CCn1cncn1
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)15-5-3-13(4-6-15)16(25)14-2-1-7-23(10-14)8-9-24-12-21-11-22-24/h3-6,11-12,14H,1-2,7-10H2
• InChIKey: KJSQQZICFOUKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[2-(1,2,4-triazol-1-yl)ethyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-3-yl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.458776
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26525074
• LogD (pH = 7.4): 2.0075252
• Log P: 2.5943363
• 摩尔折射率: 100.1733 cm^3
• 极化性: 32.45134 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.85
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5