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

• ChemBase编号: 508629
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C23H26N4O2/c1-17-6-5-9-21(14-17)29-20-10-12-26(13-11-20)23(28)22-16-27(25-24-22)15-19-8-4-3-7-18(19)2/h3-9,14,16,20H,10-13,15H2,1-2H3
• InChIKey: OREZPUZEWSLTQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1075997
• LogD (pH = 7.4): 4.1075997
• Log P: 4.1075997
• 摩尔折射率: 124.4974 cm^3
• 极化性: 42.735226 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: 3.04
• LOG S: -5.25
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5