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

• ChemBase编号: 687249
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1(c2cc(C(=O)N3CCC(Cc4c(F)cccc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN4O/c22-20-7-2-1-4-17(20)12-16-8-10-25(11-9-16)21(27)18-5-3-6-19(13-18)26-14-23-24-15-26/h1-7,13-16H,8-12H2
• InChIKey: DPZNWKIMMIYGPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.932275
• LogD (pH = 7.4): 2.932409
• Log P: 2.932411
• 摩尔折射率: 114.6974 cm^3
• 极化性: 38.857594 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