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

• ChemBase编号: 727147
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)OC1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C22H23ClN4O2/c1-16-5-2-3-6-17(16)14-27-15-21(24-25-27)22(28)26-11-9-19(10-12-26)29-20-8-4-7-18(23)13-20/h2-8,13,15,19H,9-12,14H2,1H3
• InChIKey: JKNCHWCPOQOGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorophenoxy)-1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine
• IUPAC传统名: 4-(3-chlorophenoxy)-1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine
• 别名: 4-(3-chlorophenoxy)-1-{[1-(2-methylbenzyl)-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): 4.198223
• LogD (pH = 7.4): 4.198223
• Log P: 4.198223
• 摩尔折射率: 124.261 cm^3
• 极化性: 42.853188 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.56
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5