3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 14550
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: C1(C2OC(C1C(=O)O)C=C2)C(=O)N1CCC(CC1)C(=O)N
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)O2)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H18N2O5/c15-12(17)7-3-5-16(6-4-7)13(18)10-8-1-2-9(21-8)11(10)14(19)20/h1-2,7-11H,3-6H2,(H2,15,17)(H,19,20)
• InChIKey: CVEQOORAHGZDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-(4-Carbamoyl-piperidine-1-carbonyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD06411473
• PubChem SID: 160977857
• PubChem CID: 3148335

理论计算性质

• Acid pKa: 3.997552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8423922
• LogD (pH = 7.4): -4.491027
• Log P: -1.3305467
• 摩尔折射率: 72.235 cm^3
• 极化性: 27.865568 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false