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

• ChemBase编号: 445538
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C21H21FN4O/c22-19-7-1-15(2-8-19)13-16-9-11-26(12-10-16)21(27)18-5-3-17(4-6-18)20-23-14-24-25-20/h1-8,14,16H,9-13H2,(H,23,24,25)
• InChIKey: CYYCYOUVXUAFQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.44071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0394015
• LogD (pH = 7.4): 4.0356293
• Log P: 4.039493
• 摩尔折射率: 114.8054 cm^3
• 极化性: 38.850506 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4