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

• ChemBase编号: 271911
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C1(C(=O)N2CCC(C(=O)N)CC2)C2C=CC(C1C(=O)O)C2
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C15H20N2O4/c16-13(18)8-3-5-17(6-4-8)14(19)11-9-1-2-10(7-9)12(11)15(20)21/h1-2,8-12H,3-7H2,(H2,16,18)(H,20,21)
• InChIKey: FCAWNOASBGEFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-carbamoylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-(4-carbamoylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-[(4-carbamoylpiperidin-1-yl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD01812501
• PubChem SID: 164327821
• PubChem CID: 3582061

理论计算性质

• Acid pKa: 4.2006736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9947997
• LogD (pH = 7.4): -3.7097332
• Log P: -0.67669946
• 摩尔折射率: 75.7161 cm^3
• 极化性: 28.944246 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.937

产品相关信息

• 纯度: 95%