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

• ChemBase编号: 350724
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O/c22-19-5-1-16(2-6-19)13-17-9-11-25(12-10-17)21(27)18-3-7-20(8-4-18)26-14-23-24-15-26/h1-8,14-15,17H,9-13H2
• InChIKey: FCLDHZRPOFNKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine
• 别名: 4-(4-fluorobenzyl)-1-[4-(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): 2.9322748
• LogD (pH = 7.4): 2.932409
• Log P: 2.932411
• 摩尔折射率: 114.6974 cm^3
• 极化性: 38.855453 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