N-[1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide

• ChemBase ID: 341746
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CO)CC1)NC(=O)CC(C)C
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C19H28N4O3/c1-14(2)11-19(25)21-18-5-8-20-23(18)15-6-9-22(10-7-15)12-16-3-4-17(13-24)26-16/h3-5,8,14-15,24H,6-7,9-13H2,1-2H3,(H,21,25)
• InChIKey: PLBDOIBHCCXOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide
• IUPAC Traditional name: N-[2-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide
• Synonyms: N-[1-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.309762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3147912
• LogD (pH = 7.4): 0.44593528
• Log P: 1.1244081
• Molar Refractivity: 112.0022 cm^3
• Polarizability: 38.242 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.12
• LOG S: -4.27
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6