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

• ChemBase编号: 734686
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C20H19FN4O/c21-18-8-6-14(7-9-18)15-3-1-4-16(11-15)20(26)25-10-2-5-17(12-25)19-22-13-23-24-19/h1,3-4,6-9,11,13,17H,2,5,10,12H2,(H,22,23,24)
• InChIKey: LSJOWBWXCPVOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)benzoyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[3-(4-fluorophenyl)benzoyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(4'-fluorobiphenyl-3-yl)carbonyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.861465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5306878
• LogD (pH = 7.4): 2.5295694
• Log P: 2.5309181
• 摩尔折射率: 99.5363 cm^3
• 极化性: 37.75683 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3