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

• ChemBase编号: 426614
• 分子式: C21H20ClFN4O
• 平均质量: 398.8611032
• 单一同位素质量: 398.13096718
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H20ClFN4O/c22-18-9-2-1-6-16(18)13-26-14-19(24-25-26)21(28)27-11-4-3-10-20(27)15-7-5-8-17(23)12-15/h1-2,5-9,12,14,20H,3-4,10-11,13H2
• InChIKey: QPNQNKFPABDNCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.809899
• LogD (pH = 7.4): 4.809899
• Log P: 4.809899
• 摩尔折射率: 117.8768 cm^3
• 极化性: 40.090324 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: 4.39
• LOG S: -5.6
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4