[1-(2,5-dimethylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

• ChemBase编号: 593097
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(N2CC(CO)(CCC2)CCOC)nc(ncc1C)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)c1nc(C)ncc1C
• InChI: InChI=1S/C15H25N3O2/c1-12-9-16-13(2)17-14(12)18-7-4-5-15(10-18,11-19)6-8-20-3/h9,19H,4-8,10-11H2,1-3H3
• InChIKey: NLTWSXYQGJCHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,5-dimethylpyrimidin-4-yl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• 别名: [1-(2,5-dimethyl-4-pyrimidinyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1292067
• LogD (pH = 7.4): 1.7978125
• Log P: 1.8195772
• 摩尔折射率: 81.1973 cm^3
• 极化性: 30.367905 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.78
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5