[(3,5-dimethoxyphenyl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 761365
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(ncccc1C)CN(Cc1cc(cc(c1)OC)OC)C
• Canonical SMILES: COc1cc(CN(Cc2ncccc2C)C)cc(c1)OC
• InChI: InChI=1S/C17H22N2O2/c1-13-6-5-7-18-17(13)12-19(2)11-14-8-15(20-3)10-16(9-14)21-4/h5-10H,11-12H2,1-4H3
• InChIKey: HGCQTZVPDQMRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: (3,5-dimethoxybenzyl)methyl[(3-methylpyridin-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2387185
• LogD (pH = 7.4): 2.5683968
• Log P: 2.700994
• 摩尔折射率: 84.5018 cm^3
• 极化性: 32.875587 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