1-(2,5-dimethylfuran-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 658680
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2cnc(cc2)C)c(oc(c1)C)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1cc(oc1C)C)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-12-4-5-15(11-20-12)26-19(18(23)24)6-8-21(9-7-19)17(22)16-10-13(2)25-14(16)3/h4-5,10-11H,6-9H2,1-3H3,(H,23,24)
• InChIKey: NROJGNJNDQASSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6514812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6647216
• LogD (pH = 7.4): -2.0966833
• Log P: -0.31732187
• 摩尔折射率: 94.2858 cm^3
• 极化性: 35.616062 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: 2.21
• LOG S: -3.7
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4