[(3-chloropyridin-4-yl)methyl](ethyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 557810
• 分子式: C14H21ClN2O
• 平均质量: 268.78234
• 单一同位素质量: 268.13424098
• SMILES: c1(CN(CC2OCCCC2)CC)c(Cl)cncc1
• Canonical SMILES: CCN(Cc1ccncc1Cl)CC1CCCCO1
• InChI: InChI=1S/C14H21ClN2O/c1-2-17(11-13-5-3-4-8-18-13)10-12-6-7-16-9-14(12)15/h6-7,9,13H,2-5,8,10-11H2,1H3
• InChIKey: BDVVFZGLVKIMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl](ethyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl](ethyl)(oxan-2-ylmethyl)amine
• 别名: N-[(3-chloropyridin-4-yl)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69486845
• LogD (pH = 7.4): 2.2541962
• Log P: 2.5209806
• 摩尔折射率: 74.8529 cm^3
• 极化性: 29.372492 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: 2.49
• LOG S: -2.28
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5