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

• ChemBase ID: 336382
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(=O)N)CCCc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c21-18(26)15-24-13-10-17(11-14-24)25-19(9-12-22-25)23-20(27)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,(H2,21,26)(H,23,27)
• InChIKey: ITNZEAHOJCQEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(carbamoylmethyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: N-{1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.523298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51821315
• LogD (pH = 7.4): 0.95042884
• Log P: 1.1494312
• Molar Refractivity: 116.3595 cm^3
• Polarizability: 40.115402 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.27
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 8