4-ethyl-6-(2-methoxyethyl)-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 378363
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(nc(cc(n1)CC)CCOC)N1CCCCC1
• Canonical SMILES: COCCc1cc(CC)nc(n1)N1CCCCC1
• InChI: InChI=1S/C14H23N3O/c1-3-12-11-13(7-10-18-2)16-14(15-12)17-8-5-4-6-9-17/h11H,3-10H2,1-2H3
• InChIKey: RJOFRZIXQYQYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-(2-methoxyethyl)-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-(2-methoxyethyl)-2-(piperidin-1-yl)pyrimidine
• 别名: 4-ethyl-6-(2-methoxyethyl)-2-piperidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.680591
• LogD (pH = 7.4): 2.7126737
• Log P: 2.7130988
• 摩尔折射率: 74.2016 cm^3
• 极化性: 27.897526 Å^3
• 极化表面积: 38.25 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: 2.99
• LOG S: -3.57
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5