[(3,5-dichloropyridin-4-yl)methyl](methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 757738
• 分子式: C13H18Cl2N2O
• 平均质量: 289.20082
• 单一同位素质量: 288.07961857
• SMILES: c1(CN(CC2CCOCC2)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)CC1CCOCC1
• InChI: InChI=1S/C13H18Cl2N2O/c1-17(8-10-2-4-18-5-3-10)9-11-12(14)6-16-7-13(11)15/h6-7,10H,2-5,8-9H2,1H3
• InChIKey: MUAYOXXJCVHFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl](methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl](methyl)(oxan-4-ylmethyl)amine
• 别名: 1-(3,5-dichloropyridin-4-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4754948
• LogD (pH = 7.4): 2.0478458
• Log P: 2.3268464
• 摩尔折射率: 75.3469 cm^3
• 极化性: 29.450153 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.54
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4