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

• ChemBase编号: 554518
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H23ClN4O2/c23-19-8-6-17(7-9-19)14-27-15-21(24-25-27)22(28)26-12-10-20(11-13-26)29-16-18-4-2-1-3-5-18/h1-9,15,20H,10-14,16H2
• InChIKey: PJCSLNNZIJPVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine
• 别名: 4-(benzyloxy)-1-{[1-(4-chlorobenzyl)-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): 3.7182496
• LogD (pH = 7.4): 3.7182498
• Log P: 3.7182498
• 摩尔折射率: 124.3237 cm^3
• 极化性: 42.9347 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: 2.66
• LOG S: -5.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6