1-[(3-methoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

• ChemBase编号: 364397
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CCN(Cc3cc(OC)ccc3)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C21H23N5O2/c1-28-18-6-4-5-17(13-18)14-24-9-11-25(12-10-24)21(27)19-7-2-3-8-20(19)26-16-22-15-23-26/h2-8,13,15-16H,9-12,14H2,1H3
• InChIKey: XYBIKLJLLQOKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)benzoyl]piperazine
• 别名: 1-(3-methoxybenzyl)-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9214637
• LogD (pH = 7.4): 2.0157807
• Log P: 2.0844586
• 摩尔折射率: 109.5915 cm^3
• 极化性: 41.47236 Å^3
• 极化表面积: 63.49 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: 0.91
• LOG S: -2.73
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5