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

• ChemBase编号: 582158
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C21H23N5O/c1-16-3-2-4-17(13-16)14-25-9-11-26(12-10-25)21(27)19-7-5-18(6-8-19)20-22-15-23-24-20/h2-8,13,15H,9-12,14H2,1H3,(H,22,23,24)
• InChIKey: SQHOJCFHVMOEKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.441807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.786382
• LogD (pH = 7.4): 3.1247346
• Log P: 3.2648818
• 摩尔折射率: 118.9063 cm^3
• 极化性: 40.72741 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.77
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4