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

• ChemBase编号: 479092
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)cc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H20FN5O/c21-18-3-1-2-15(12-18)13-25-8-10-26(11-9-25)20(27)17-6-4-16(5-7-17)19-22-14-23-24-19/h1-7,12,14H,8-11,13H2,(H,22,23,24)
• InChIKey: BRGQLQJQQCBYLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.45

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.440575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1710494
• LogD (pH = 7.4): 2.8841884
• Log P: 2.9120455
• 摩尔折射率: 114.0815 cm^3
• 极化性: 38.61256 Å^3
• 极化表面积: 65.12 Å^2