4-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-5-methylpyrimidine

• ChemBase编号: 783042
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: c1(ncncc1C)C1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H29N3O/c1-14-11-19-13-20-17(14)16-4-7-21(8-5-16)12-15-6-9-22-18(2,3)10-15/h11,13,15-16H,4-10,12H2,1-3H3
• InChIKey: PHEONKHJFPSJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-5-methylpyrimidine
• IUPAC传统名: 4-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}-5-methylpyrimidine
• 别名: 4-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]piperidin-4-yl}-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1232405
• LogD (pH = 7.4): 0.018216625
• Log P: 2.3000913
• 摩尔折射率: 90.4318 cm^3
• 极化性: 34.928314 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 1.78
• LOG S: -1.93
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3