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

• ChemBase ID: 538048
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(furan-2-ylmethyl)carbamoyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(furan-2-ylmethyl)carbamoyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-{[(2-furylmethyl)amino]carbonyl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7907557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3099865
• LogD (pH = 7.4): -2.6709356
• Log P: -1.1682287
• Molar Refractivity: 91.3794 cm^3
• Polarizability: 35.291626 Å^3
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.47
• LOG S: -3.08
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 5