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

• ChemBase ID: 560671
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCOCC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCOCC1)CCOc1ccccc1
• InChI: InChI=1S/C22H30N4O3/c27-22(11-17-29-20-4-2-1-3-5-20)24-21-6-12-23-26(21)19-7-13-25(14-8-19)18-9-15-28-16-10-18/h1-6,12,18-19H,7-11,13-17H2,(H,24,27)
• InChIKey: UZGUXQYIVCJVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{2-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: 3-phenoxy-N-{1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9199914
• LogD (pH = 7.4): -0.64997655
• Log P: 1.4700158
• Molar Refractivity: 123.6658 cm^3
• Polarizability: 43.23312 Å^3
• Polar Surface Area: 68.62 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: 1.03
• LOG S: -4.58
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7