4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 620577
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(c(CN2CCC(c3ncc(cc3)C)(CC2)O)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-11-2-3-13(17-8-11)16(23)4-6-20(7-5-16)10-12-9-18-19-14(12)15(21)22/h2-3,8-9,23H,4-7,10H2,1H3,(H,18,19)(H,21,22)
• InChIKey: VRTIYXQABXJATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.778981
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8261368
• LogD (pH = 7.4): -1.9304912
• Log P: -1.8232355
• Molar Refractivity: 85.9111 cm^3
• Polarizability: 32.431614 Å^3
• Polar Surface Area: 102.34 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: -1.22
• LOG S: -0.47
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 4