[(2,2-dimethyloxan-4-yl)methyl](methyl)[(2-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 574167
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: C1(OCCC(CN(Cc2cc(ncc2)C)C)C1)(C)C
• Canonical SMILES: CN(Cc1ccnc(c1)C)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C16H26N2O/c1-13-9-14(5-7-17-13)11-18(4)12-15-6-8-19-16(2,3)10-15/h5,7,9,15H,6,8,10-12H2,1-4H3
• InChIKey: IGUWCMIRPNCSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](methyl)[(2-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](methyl)[(2-methylpyridin-4-yl)methyl]amine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4144866
• LogD (pH = 7.4): -0.018616347
• Log P: 1.9472789
• 摩尔折射率: 79.3858 cm^3
• 极化性: 31.109291 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: 2.42
• LOG S: -0.87
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4