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

• ChemBase编号: 520490
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: C(=O)(c1cocc1)N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1cocc1)C(=O)O
• InChI: InChI=1S/C17H18N2O5/c1-12-2-3-14(10-18-12)24-17(16(21)22)5-7-19(8-6-17)15(20)13-4-9-23-11-13/h2-4,9-11H,5-8H2,1H3,(H,21,22)
• InChIKey: NIPVYBGTMMWZLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5701566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1050184
• LogD (pH = 7.4): -2.5188599
• Log P: -0.74471
• 摩尔折射率: 83.9864 cm^3
• 极化性: 32.10468 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: 1.29
• LOG S: -2.71
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4