1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 762738
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(C(=O)O)(CN(Cc2nc(nc(c2)O)C)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1cc(O)nc(n1)C)C(=O)O)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)5-7-17(16(22)23)6-4-8-20(11-17)10-14-9-15(21)19-13(3)18-14/h5,9H,4,6-8,10-11H2,1-3H3,(H,22,23)(H,18,19,21)
• InChIKey: UJBIHBFRIJHWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1390707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.09613898
• LogD (pH = 7.4): -0.062017944
• Log P: 0.09469795
• 摩尔折射率: 89.5921 cm^3
• 极化性: 34.086704 Å^3
• 极化表面积: 86.55 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: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -4.56
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5