1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(4-fluorophenyl)methyl]piperidine

• ChemBase编号: 382295
• 分子式: C22H22ClFN4O
• 平均质量: 412.8876832
• 单一同位素质量: 412.14661724
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClFN4O/c23-19-5-1-18(2-6-19)14-28-15-21(25-26-28)22(29)27-11-9-17(10-12-27)13-16-3-7-20(24)8-4-16/h1-8,15,17H,9-14H2
• InChIKey: DUUQMZJETNKZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-[(4-fluorophenyl)methyl]piperidine
• 别名: 1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• Log P: 4.8910503
• 摩尔折射率: 122.8386 cm^3
• 极化性: 41.84774 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8910503
• LogD (pH = 7.4): 4.8910503

Provided by Chembridge

• Log P: 4.15
• LOG S: -6.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0