1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 449762
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C1(C(=O)O)(CN(Cc2onc(c2)C)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1onc(c1)C)C(=O)O)C
• InChI: InChI=1S/C16H24N2O3/c1-12(2)5-7-16(15(19)20)6-4-8-18(11-16)10-14-9-13(3)17-21-14/h5,9H,4,6-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: MYSVASAHBUINFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-[(3-methyl-5-isoxazolyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8062153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3994294
• LogD (pH = 7.4): -0.4048583
• Log P: -0.39484954
• 摩尔折射率: 82.4422 cm^3
• 极化性: 31.248184 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.55
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5