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

• ChemBase ID: 792272
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCc1ccccc1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-22(19-11-16-28-17-19)24-21-8-12-23-26(21)20-9-14-25(15-10-20)13-4-7-18-5-2-1-3-6-18/h1-3,5-6,8,12,19-20H,4,7,9-11,13-17H2,(H,24,27)
• InChIKey: ROTOWPRZWXRQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9546905
• LogD (pH = 7.4): 0.5184311
• Log P: 2.344961
• Molar Refractivity: 122.4931 cm^3
• Polarizability: 42.473797 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -4.82
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7