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

• ChemBase编号: 599516
• 分子式: C21H20ClFN4O
• 平均质量: 398.8611032
• 单一同位素质量: 398.13096718
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H20ClFN4O/c22-18-7-5-16(6-8-18)17-2-1-11-26(13-17)21(28)20-14-27(25-24-20)12-15-3-9-19(23)10-4-15/h3-10,14,17H,1-2,11-13H2
• InChIKey: NHBMUGYYTSVMGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5244355
• LogD (pH = 7.4): 4.5244355
• Log P: 4.5244355
• 摩尔折射率: 118.1606 cm^3
• 极化性: 40.08739 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -6.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4