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

• ChemBase ID: 523448
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(=O)N)CCOc1ccccc1
• InChI: InChI=1S/C19H25N5O3/c20-17(25)14-23-11-7-15(8-12-23)24-18(6-10-21-24)22-19(26)9-13-27-16-4-2-1-3-5-16/h1-6,10,15H,7-9,11-14H2,(H2,20,25)(H,22,26)
• InChIKey: NBTPEIMTPHUNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4877195
• LogD (pH = 7.4): -0.019111345
• Log P: 0.17987038
• Molar Refractivity: 113.0971 cm^3
• Polarizability: 38.971443 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: 0.9
• LOG S: -2.68
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 8