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

• ChemBase编号: 483625
• 分子式: C21H19ClF2N4O
• 平均质量: 416.8515664
• 单一同位素质量: 416.12154537
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C21H19ClF2N4O/c22-18-11-17(24)9-6-15(18)12-27-13-19(25-26-27)21(29)28-10-2-1-3-20(28)14-4-7-16(23)8-5-14/h4-9,11,13,20H,1-3,10,12H2
• InChIKey: KFKXJVPLQVZYIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9526005
• LogD (pH = 7.4): 4.952601
• Log P: 4.952601
• 摩尔折射率: 118.0932 cm^3
• 极化性: 39.831184 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: 4.53
• LOG S: -5.94
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4