[(3,5-dichloropyridin-4-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 823836
• 分子式: C12H16Cl2N2O2
• 平均质量: 291.17364
• 单一同位素质量: 290.05888312
• SMILES: c1(CN(CC2OCCOC2)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)CC1COCCO1
• InChI: InChI=1S/C12H16Cl2N2O2/c1-16(6-9-8-17-2-3-18-9)7-10-11(13)4-15-5-12(10)14/h4-5,9H,2-3,6-8H2,1H3
• InChIKey: TYCRGGKVDROUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-(3,5-dichloropyridin-4-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0037066
• LogD (pH = 7.4): 1.6781869
• Log P: 1.6993506
• 摩尔折射率: 71.8416 cm^3
• 极化性: 28.347912 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.98
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4