N-{1-[1-(1-carbamoylethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase ID: 553253
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)N)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CC(C(=O)N)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-15(20(21)27)24-12-8-16(9-13-24)25-18(7-11-22-25)23-19(26)10-14-28-17-5-3-2-4-6-17/h2-7,11,15-16H,8-10,12-14H2,1H3,(H2,21,27)(H,23,26)
• InChIKey: DWOIBQKBAYZTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.467203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1873705
• LogD (pH = 7.4): 0.42578524
• Log P: 0.74863464
• Molar Refractivity: 117.591 cm^3
• Polarizability: 40.808044 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -3.08
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 8