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

• ChemBase编号: 683857
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)CCc2occc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cccnc1C)C(=O)O)CCc1ccco1
• InChI: InChI=1S/C19H22N2O5/c1-14-16(5-2-10-20-14)26-19(18(23)24)8-11-21(12-9-19)17(22)7-6-15-4-3-13-25-15/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,24)
• InChIKey: CKEZLJJGOZQBMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8375795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7816383
• LogD (pH = 7.4): -2.1483622
• Log P: -0.6407035
• 摩尔折射率: 92.6703 cm^3
• 极化性: 35.965252 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