6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 566863
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(Cn3nccc3)cccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H25N5O2/c29-22-10-9-20(15-27(22)17-21-8-3-4-11-24-21)23(30)25-14-18-6-1-2-7-19(18)16-28-13-5-12-26-28/h1-8,11-13,20H,9-10,14-17H2,(H,25,30)
• InChIKey: AYSFQVGYLYABDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 6-oxo-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3312902
• LogD (pH = 7.4): 1.3488706
• Log P: 1.3490998
• Molar Refractivity: 124.6225 cm^3
• Polarizability: 43.6016 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: 0.77
• LOG S: -3.6
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7