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

• ChemBase编号: 478949
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: C1(C(=O)O)(CN(Cc2noc(c2)C(C)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1noc(c1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H26N2O4/c1-12(2)14-9-13(17-22-14)10-18-7-4-5-16(11-18,15(19)20)6-8-21-3/h9,12H,4-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: XHARNNRPYIEMGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4625866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8224093
• LogD (pH = 7.4): -0.9115485
• Log P: -0.82308173
• 摩尔折射率: 83.6756 cm^3
• 极化性: 32.214794 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.57
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7