1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 625745
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: C1(C(=O)O)(CN(Cc2noc(c2)C(C)C)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1noc(c1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H26N2O3/c1-4-6-16(15(19)20)7-5-8-18(11-16)10-13-9-14(12(2)3)21-17-13/h9,12H,4-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: QXTHBTGEFWYNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(5-isopropyl-3-isoxazolyl)methyl]-3-propyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.537412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4095988
• LogD (pH = 7.4): 0.34979686
• Log P: 0.4103528
• 摩尔折射率: 81.5967 cm^3
• 极化性: 31.494604 Å^3
• 极化表面积: 66.57 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: 2.65
• LOG S: -5.68
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6