N-(1-{1-[2-(naphthalen-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase ID: 423259
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c3c(ccc2)cccc3)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H28N4O3/c30-24(16-19-6-3-5-18-4-1-2-7-22(18)19)28-13-9-21(10-14-28)29-23(8-12-26-29)27-25(31)20-11-15-32-17-20/h1-8,12,20-21H,9-11,13-17H2,(H,27,31)
• InChIKey: QEHKXZPTUKLXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(naphthalen-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[2-(naphthalen-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• Synonyms: N-(1-{1-[2-(1-naphthyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9378949
• LogD (pH = 7.4): 1.9379675
• Log P: 1.9379689
• Molar Refractivity: 133.9678 cm^3
• Polarizability: 47.968555 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -5.77
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5