N-(1-{4-[(1-benzylpiperidin-3-yl)carbamoyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 512651
• Molecular Formular: C28H28N6O2
• Molecular Mass: 480.56092
• Monoisotopic Mass: 480.22737417
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)NC2CN(Cc3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H28N6O2/c35-27(31-24-9-5-15-33(19-24)18-21-6-2-1-3-7-21)22-10-12-26(13-11-22)34-20-25(17-30-34)32-28(36)23-8-4-14-29-16-23/h1-4,6-8,10-14,16-17,20,24H,5,9,15,18-19H2,(H,31,35)(H,32,36)
• InChIKey: UETLHVGXZLEBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[(1-benzylpiperidin-3-yl)carbamoyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(1-{4-[(1-benzylpiperidin-3-yl)carbamoyl]phenyl}pyrazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[1-(4-{[(1-benzyl-3-piperidinyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6819181
• LogD (pH = 7.4): 2.455933
• Log P: 3.2162752
• Molar Refractivity: 141.6143 cm^3
• Polarizability: 53.39257 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.78
• LOG S: -5.96
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7