1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 472282
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCCOC)c(oc(c1)C)C
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1cc(oc1C)C)C(=O)O
• InChI: InChI=1S/C17H25NO5/c1-12-10-14(13(2)23-12)15(19)18-8-4-6-17(11-18,16(20)21)7-5-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)
• InChIKey: KKXVAUGYPLSBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-(2,5-dimethyl-3-furoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.602654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74309456
• LogD (pH = 7.4): -1.0329859
• Log P: 1.691224
• 摩尔折射率: 86.3534 cm^3
• 极化性: 32.53308 Å^3
• 极化表面积: 79.98 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: 1.6
• LOG S: -2.92
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 6