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

• ChemBase编号: 550835
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C21H23N5O/c1-17-3-2-4-18(13-17)14-24-9-11-25(12-10-24)21(27)19-5-7-20(8-6-19)26-15-22-23-16-26/h2-8,13,15-16H,9-12,14H2,1H3
• InChIKey: YGYXBZYDAWPJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6087459
• LogD (pH = 7.4): 2.0009344
• Log P: 2.158965
• 摩尔折射率: 118.7983 cm^3
• 极化性: 40.732475 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.11
• LOG S: -3.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4