N-[1-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-phenoxypropanamide

• ChemBase ID: 608459
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c26-20(11-15-28-18-4-2-1-3-5-18)23-19-8-12-22-25(19)17-9-13-24(14-10-17)21(27)16-6-7-16/h1-5,8,12,16-17H,6-7,9-11,13-15H2,(H,23,26)
• InChIKey: DIMOXXSORTVZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[2-(1-cyclopropanecarbonylpiperidin-4-yl)pyrazol-3-yl]-3-phenoxypropanamide
• Synonyms: N-{1-[1-(cyclopropylcarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5154456
• LogD (pH = 7.4): 1.5155189
• Log P: 1.5155202
• Molar Refractivity: 116.8607 cm^3
• Polarizability: 40.47255 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: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.69
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7