N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 672795
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2OCCC2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCCO1)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O3/c28-22(10-4-8-18-6-2-1-3-7-18)25-21-11-14-24-27(21)19-12-15-26(16-13-19)23(29)20-9-5-17-30-20/h1-3,6-7,11,14,19-20H,4-5,8-10,12-13,15-17H2,(H,25,28)
• InChIKey: QJAPYCSOYSZGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: 4-phenyl-N-{1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1488423
• LogD (pH = 7.4): 2.1489158
• Log P: 2.148917
• Molar Refractivity: 126.4636 cm^3
• Polarizability: 44.162647 Å^3
• Polar Surface Area: 76.46 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: 1.73
• LOG S: -5.23
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7