2-{5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 334261
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: C(=O)(c1ncccc1O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H18N4O4/c21-13-2-1-5-17-15(13)16(24)20-6-3-10(4-7-20)12-8-11(18-19-12)9-14(22)23/h1-2,5,8,10,21H,3-4,6-7,9H2,(H,18,19)(H,22,23)
• InChIKey: UGMXOPOSJVWGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC Traditional name: {5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• Synonyms: (5-{1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0608153
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.23331074
• LogD (pH = 7.4): -2.1358454
• Log P: 1.2268701
• Molar Refractivity: 85.7449 cm^3
• Polarizability: 32.057217 Å^3
• Polar Surface Area: 119.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.14
• LOG S: -3.04
• Polar Surface Area: 119.41 Å^2
• Rotatable Bonds: 4