1-(2-methylfuran-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 479350
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2cnc(cc2)C)c(occ1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1ccoc1C)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-12-3-4-14(11-19-12)25-18(17(22)23)6-8-20(9-7-18)16(21)15-5-10-24-13(15)2/h3-5,10-11H,6-9H2,1-2H3,(H,22,23)
• InChIKey: KDLSOVQXMUJXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylfuran-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methylfuran-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(2-methyl-3-furoyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6804876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8486456
• LogD (pH = 7.4): -2.2872055
• Log P: -0.6245956
• 摩尔折射率: 89.1361 cm^3
• 极化性: 33.860355 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: 1.75
• LOG S: -3.21
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4