1-{[3-(2-methylphenyl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 680708
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1cnn(c1)CCN1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C22H27N5/c1-19-5-2-3-8-22(19)21-7-4-6-20(15-21)16-26-11-9-25(10-12-26)13-14-27-18-23-17-24-27/h2-8,15,17-18H,9-14,16H2,1H3
• InChIKey: XDGAEFDRXNEUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methylphenyl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{[3-(2-methylphenyl)phenyl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(2'-methylbiphenyl-3-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7459477
• LogD (pH = 7.4): 2.5183063
• Log P: 3.4654703
• 摩尔折射率: 122.9947 cm^3
• 极化性: 43.764256 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.85
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6