2-(4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-5-yl)acetic acid

• ChemBase编号: 397456
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(noc1C1CCN(c2c(CC(=O)O)cncn2)CC1)C(C)C
• Canonical SMILES: OC(=O)Cc1cncnc1N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O3/c1-10(2)14-19-16(24-20-14)11-3-5-21(6-4-11)15-12(7-13(22)23)8-17-9-18-15/h8-11H,3-7H2,1-2H3,(H,22,23)
• InChIKey: URICAISLMDMLIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-5-yl)acetic acid
• IUPAC传统名: {4-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-5-yl}acetic acid
• 别名: {4-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-5-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8456247
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7816939
• LogD (pH = 7.4): -0.76958925
• Log P: 1.1563406
• 摩尔折射率: 89.4508 cm^3
• 极化性: 32.51783 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.7
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5