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

• ChemBase编号: 715646
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: n1c(c2c(CC)cccc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CCc1ccccc1c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C19H25N3/c1-3-17-6-4-5-7-18(17)19-9-8-16(14-20-19)15-22-12-10-21(2)11-13-22/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: UVBSMBCLUMYEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(2-ethylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(2-ethylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(2-ethylphenyl)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): 0.8625892
• LogD (pH = 7.4): 2.637156
• Log P: 3.5351555
• 摩尔折射率: 92.9003 cm^3
• 极化性: 37.48803 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.34
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4