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

• ChemBase编号: 472407
• 分子式: C22H22ClFN4O2
• 平均质量: 428.8870832
• 单一同位素质量: 428.14153186
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H22ClFN4O2/c23-20-12-18(24)7-6-17(20)13-28-14-21(25-26-28)22(29)27-10-8-19(9-11-27)30-15-16-4-2-1-3-5-16/h1-7,12,14,19H,8-11,13,15H2
• InChIKey: OVOJFRWDKUUYOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8609517
• LogD (pH = 7.4): 3.8609517
• Log P: 3.8609517
• 摩尔折射率: 124.5401 cm^3
• 极化性: 42.652664 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -5.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6