4-(2-methoxyphenoxy)-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 784228
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(OC)cccc3)CC2)c(occ1)C
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)C(=O)c1ccoc1C)C(=O)O
• InChI: InChI=1S/C19H21NO6/c1-13-14(7-12-25-13)17(21)20-10-8-19(9-11-20,18(22)23)26-16-6-4-3-5-15(16)24-2/h3-7,12H,8-11H2,1-2H3,(H,22,23)
• InChIKey: OPLVUWNIBUYRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methoxyphenoxy)-1-(2-methyl-3-furoyl)-4-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8149786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12398276
• LogD (pH = 7.4): -1.4437256
• Log P: 1.8117155
• Molar Refractivity: 93.1647 cm^3
• Polarizability: 35.508327 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -3.67
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 5