{4-[(3,5-dichloropyridin-4-yl)methyl]morpholin-2-yl}methanamine

• ChemBase编号: 589114
• 分子式: C11H15Cl2N3O
• 平均质量: 276.1623
• 单一同位素质量: 275.05921748
• SMILES: c1(CN2CC(OCC2)CN)c(Cl)cncc1Cl
• Canonical SMILES: NCC1OCCN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C11H15Cl2N3O/c12-10-4-15-5-11(13)9(10)7-16-1-2-17-8(3-14)6-16/h4-5,8H,1-3,6-7,14H2
• InChIKey: URQLRGXPHIFXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3,5-dichloropyridin-4-yl)methyl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[(3,5-dichloropyridin-4-yl)methyl]morpholin-2-yl}methanamine
• 别名: ({4-[(3,5-dichloropyridin-4-yl)methyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0461907
• LogD (pH = 7.4): -1.0558193
• Log P: 0.9493423
• 摩尔折射率: 68.7479 cm^3
• 极化性: 27.314629 Å^3
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -0.8
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 3