6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 654436
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cn(nc1)c1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H25N5O2/c29-22-10-9-19(16-27(22)17-20-6-4-5-12-24-20)23(30)25-13-11-18-14-26-28(15-18)21-7-2-1-3-8-21/h1-8,12,14-15,19H,9-11,13,16-17H2,(H,25,30)
• InChIKey: KGPYGTGHNXNLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5535201
• LogD (pH = 7.4): 1.5710182
• Log P: 1.5712463
• Molar Refractivity: 114.2232 cm^3
• Polarizability: 44.35781 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -4.58
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7