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

• ChemBase编号: 538048
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cccnc1C)C(=O)O)NCc1ccco1
• InChI: InChI=1S/C18H21N3O5/c1-13-15(5-2-8-19-13)26-18(16(22)23)6-9-21(10-7-18)17(24)20-12-14-4-3-11-25-14/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,20,24)(H,22,23)
• InChIKey: RVGHJJPMQTYVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(furan-2-ylmethyl)carbamoyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(furan-2-ylmethyl)carbamoyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-{[(2-furylmethyl)amino]carbonyl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7907557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3099865
• LogD (pH = 7.4): -2.6709356
• Log P: -1.1682287
• 摩尔折射率: 91.3794 cm^3
• 极化性: 35.291626 Å^3
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.08
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 5