[(4,6-dimethylpyridin-2-yl)methyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 681558
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: C1(c2ncc(cc2)C)(CN(Cc2nc(cc(c2)C)C)C)CCNCC1
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1cc(C)cc(n1)C
• InChI: InChI=1S/C21H30N4/c1-16-5-6-20(23-13-16)21(7-9-22-10-8-21)15-25(4)14-19-12-17(2)11-18(3)24-19/h5-6,11-13,22H,7-10,14-15H2,1-4H3
• InChIKey: NMFLEWXPMNECPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,6-dimethylpyridin-2-yl)methyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(4,6-dimethylpyridin-2-yl)methyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• 别名: 1-(4,6-dimethylpyridin-2-yl)-N-methyl-N-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8719254
• LogD (pH = 7.4): -0.38428482
• Log P: 2.7209966
• 摩尔折射率: 103.5341 cm^3
• 极化性: 40.429485 Å^3
• 极化表面积: 41.05 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -1.3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5