N-ethyl-2,2-dimethyl-N-(pyridin-4-ylmethyl)oxan-4-amine

• ChemBase编号: 489817
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: N(C1CC(OCC1)(C)C)(Cc1ccncc1)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1ccncc1
• InChI: InChI=1S/C15H24N2O/c1-4-17(12-13-5-8-16-9-6-13)14-7-10-18-15(2,3)11-14/h5-6,8-9,14H,4,7,10-12H2,1-3H3
• InChIKey: XKOHNAXUJOIQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,2-dimethyl-N-(pyridin-4-ylmethyl)oxan-4-amine
• IUPAC传统名: N-ethyl-2,2-dimethyl-N-(pyridin-4-ylmethyl)oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6691782
• LogD (pH = 7.4): -0.3636326
• Log P: 1.7121159
• 摩尔折射率: 74.7249 cm^3
• 极化性: 29.342466 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: 2.21
• LOG S: -0.59
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4