({3-[(dimethylamino)methyl]-4-methoxyphenyl}methyl)(methyl)[(2-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 665974
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(ccc(c1)CN(Cc1cc(ncc1)C)C)OC)CN(C)C
• Canonical SMILES: COc1ccc(cc1CN(C)C)CN(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C19H27N3O/c1-15-10-17(8-9-20-15)13-22(4)12-16-6-7-19(23-5)18(11-16)14-21(2)3/h6-11H,12-14H2,1-5H3
• InChIKey: JLZCDSRUPOJULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(dimethylamino)methyl]-4-methoxyphenyl}methyl)(methyl)[(2-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: ({3-[(dimethylamino)methyl]-4-methoxyphenyl}methyl)(methyl)[(2-methylpyridin-4-yl)methyl]amine
• 别名: 1-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-N-methyl-N-[(2-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6612704
• LogD (pH = 7.4): 0.8601869
• Log P: 2.336539
• 摩尔折射率: 96.6538 cm^3
• 极化性: 37.432335 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -1.3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7