5-[1-(oxan-4-yl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 615533
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c23-17(12-1-5-21(6-2-12)13-3-7-26-8-4-13)22-10-15-14(19-11-20-15)9-16(22)18(24)25/h11-13,16H,1-10H2,(H,19,20)(H,24,25)
• InChIKey: FFVQYJPAJKQMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(oxan-4-yl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[1-(oxan-4-yl)piperidine-4-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2718647
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.288643
• LogD (pH = 7.4): -3.773035
• Log P: -3.7673092
• Molar Refractivity: 94.6337 cm^3
• Polarizability: 36.592182 Å^3
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.14
• LOG S: -2.82
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 3