1-{[6-(2,3-dimethylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 777389
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: c1(c(c(ccc1)C)C)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cccc(c1C)C
• InChI: InChI=1S/C19H25N3/c1-15-5-4-6-18(16(15)2)19-8-7-17(13-20-19)14-22-11-9-21(3)10-12-22/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: FGUUGQRLSCNAEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(2,3-dimethylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(2,3-dimethylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(2,3-dimethylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9310645
• LogD (pH = 7.4): 2.7056344
• Log P: 3.6040082
• 摩尔折射率: 93.3405 cm^3
• 极化性: 37.40602 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.27
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3