3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}propanoic acid

• ChemBase编号: 750870
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(Cc2nc(ncc2)CC)C(CCC(=O)O)CCCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCCC1CCC(=O)O
• InChI: InChI=1S/C15H23N3O2/c1-2-14-16-9-8-12(17-14)11-18-10-4-3-5-13(18)6-7-15(19)20/h8-9,13H,2-7,10-11H2,1H3,(H,19,20)
• InChIKey: FISUCZUCNUFHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}propanoic acid
• IUPAC传统名: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}propanoic acid
• 别名: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5374234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7777875
• LogD (pH = 7.4): -0.8415648
• Log P: -0.77728176
• 摩尔折射率: 77.3453 cm^3
• 极化性: 30.030233 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.95
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6