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

• ChemBase编号: 648327
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C21H21FN4O/c22-18-7-5-16(6-8-18)13-17-9-11-25(12-10-17)21(27)19-3-1-2-4-20(19)26-15-23-14-24-26/h1-8,14-15,17H,9-13H2
• InChIKey: PJEKRZBWHRRGJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5289004
• LogD (pH = 7.4): 3.5289958
• Log P: 3.528997
• 摩尔折射率: 104.0686 cm^3
• 极化性: 38.84935 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.59
• LOG S: -4.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4