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

• ChemBase编号: 722612
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c2ncc(CN3CCN(CC3)C)cc2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc(cn1)CN1CCN(CC1)C)OC
• InChI: InChI=1S/C19H25N3O2/c1-21-9-11-22(12-10-21)14-15-7-8-16(20-13-15)19-17(23-2)5-4-6-18(19)24-3/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: WPXSISDSVKXXPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38189006
• LogD (pH = 7.4): 1.3927029
• Log P: 2.261823
• 摩尔折射率: 96.1845 cm^3
• 极化性: 38.82786 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.04
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5