[(2,6-dimethoxyphenyl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 680132
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(CN(Cc2c(cncc2)C)C)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(Cc1ccncc1C)C)OC
• InChI: InChI=1S/C17H22N2O2/c1-13-10-18-9-8-14(13)11-19(2)12-15-16(20-3)6-5-7-17(15)21-4/h5-10H,11-12H2,1-4H3
• InChIKey: LJPBJXBKVFNGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dimethoxyphenyl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: [(2,6-dimethoxyphenyl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: (2,6-dimethoxybenzyl)methyl[(3-methylpyridin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1141468
• LogD (pH = 7.4): 2.476436
• Log P: 2.619522
• 摩尔折射率: 85.024 cm^3
• 极化性: 32.87491 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.29
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6