N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-chlorobenzamide

• ChemBase ID: 419379
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN5O2/c18-14-4-2-1-3-13(14)17(25)21-16-5-8-20-23(16)12-6-9-22(10-7-12)11-15(19)24/h1-5,8,12H,6-7,9-11H2,(H2,19,24)(H,21,25)
• InChIKey: FAWZSMURVZHHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.208681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78226614
• LogD (pH = 7.4): 0.6856284
• Log P: 0.8841732
• Molar Refractivity: 107.9109 cm^3
• Polarizability: 36.493748 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.44
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5