3-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)propanoic acid

• ChemBase编号: 613385
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(ncc(CN2CC(CCC(=O)O)CCC2)cn1)C(C)C
• Canonical SMILES: OC(=O)CCC1CCCN(C1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C16H25N3O2/c1-12(2)16-17-8-14(9-18-16)11-19-7-3-4-13(10-19)5-6-15(20)21/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,20,21)
• InChIKey: JKTDDWHSFWUURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)propanoic acid
• IUPAC传统名: 3-{1-[(2-isopropylpyrimidin-5-yl)methyl]piperidin-3-yl}propanoic acid
• 别名: 3-{1-[(2-isopropylpyrimidin-5-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8023634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5069694
• LogD (pH = 7.4): -0.5406254
• Log P: -0.5034107
• 摩尔折射率: 82.5718 cm^3
• 极化性: 31.868 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: 0.99
• LOG S: -4.24
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6