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

• ChemBase编号: 610477
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C1(C(=O)O)(CCN(C(=O)CCc2occc2)CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)CCc1ccco1)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-14-4-5-16(13-20-14)26-19(18(23)24)8-10-21(11-9-19)17(22)7-6-15-3-2-12-25-15/h2-5,12-13H,6-11H2,1H3,(H,23,24)
• InChIKey: ONCIJTLTYSRLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(furan-2-yl)propanoyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(furan-2-yl)propanoyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[3-(2-furyl)propanoyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.819012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77786636
• LogD (pH = 7.4): -2.248288
• Log P: -0.55713177
• 摩尔折射率: 92.6703 cm^3
• 极化性: 35.964134 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6