[1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

• ChemBase编号: 861239
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C16H25N3O3/c1-12-9-14(18-13(2)17-12)15(21)19-7-4-5-16(10-19,11-20)6-8-22-3/h9,20H,4-8,10-11H2,1-3H3
• InChIKey: ITRWAFIOKFGJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• 别名: [1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3275737
• LogD (pH = 7.4): 0.32767698
• Log P: 0.3276783
• 摩尔折射率: 84.5053 cm^3
• 极化性: 32.09963 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.4
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5