methyl[(6-methylpyridin-2-yl)methyl][2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 795215
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: n1c(CN(CCC2CCOCC2)C)cccc1C
• Canonical SMILES: CN(Cc1cccc(n1)C)CCC1CCOCC1
• InChI: InChI=1S/C15H24N2O/c1-13-4-3-5-15(16-13)12-17(2)9-6-14-7-10-18-11-8-14/h3-5,14H,6-12H2,1-2H3
• InChIKey: PXGOGNDQPWUIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylpyridin-2-yl)methyl][2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: methyl[(6-methylpyridin-2-yl)methyl][2-(oxan-4-yl)ethyl]amine
• 别名: N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85394037
• LogD (pH = 7.4): 0.9171279
• Log P: 1.698214
• 摩尔折射率: 74.4846 cm^3
• 极化性: 29.265446 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -0.04
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5