1-(3-methylfuran-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 636638
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: C(=O)(c1c(cco1)C)N1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1occc1C)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H20N2O5/c1-14-6-12-27-18(14)19(24)23-10-7-21(8-11-23,20(25)26)28-16-4-5-17-15(13-16)3-2-9-22-17/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,25,26)
• InChIKey: HDORGICMUUZBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylfuran-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-methylfuran-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(3-methyl-2-furoyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.826547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77810913
• LogD (pH = 7.4): -0.81180376
• Log P: 1.4240983
• 摩尔折射率: 100.3918 cm^3
• 极化性: 39.52603 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.39
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4