2-methyl-4-(2-methylphenyl)-1-(pyridin-4-ylmethyl)piperazine

• ChemBase编号: 861679
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2ccncc2)CC1)C
• Canonical SMILES: CC1CN(CCN1Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C18H23N3/c1-15-5-3-4-6-18(15)21-12-11-20(16(2)13-21)14-17-7-9-19-10-8-17/h3-10,16H,11-14H2,1-2H3
• InChIKey: IGDBHRCWCSQGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-(pyridin-4-ylmethyl)piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-(pyridin-4-ylmethyl)piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-(4-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0569636
• LogD (pH = 7.4): 2.7959597
• Log P: 3.3652062
• 摩尔折射率: 88.4524 cm^3
• 极化性: 33.81479 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -1.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3