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

• ChemBase ID: 699526
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCOc2ccccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C22H28N4O4/c27-21(10-15-30-19-4-2-1-3-5-19)25-12-7-18(8-13-25)26-20(6-11-23-26)24-22(28)17-9-14-29-16-17/h1-6,11,17-18H,7-10,12-16H2,(H,24,28)
• InChIKey: ATGUAXSBTWZVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86799467
• LogD (pH = 7.4): 0.86806726
• Log P: 0.86806864
• Molar Refractivity: 123.4572 cm^3
• Polarizability: 43.02316 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -4.62
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7