4-[(2-methylpyridin-3-yl)oxy]-1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 531441
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cccnc1C)C(=O)O)C1CCCO1
• InChI: InChI=1S/C17H22N2O5/c1-12-13(4-2-8-18-12)24-17(16(21)22)6-9-19(10-7-17)15(20)14-5-3-11-23-14/h2,4,8,14H,3,5-7,9-11H2,1H3,(H,21,22)
• InChIKey: VIYCWSDMQOPFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpyridin-3-yl)oxy]-1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(2-methylpyridin-3-yl)oxy]-1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-[(2-methylpyridin-3-yl)oxy]-1-(tetrahydrofuran-2-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4765084
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6454436
• LogD (pH = 7.4): -2.9720824
• Log P: -1.5016531
• Molar Refractivity: 84.5422 cm^3
• Polarizability: 33.175346 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -2.03
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 4