N-(1-{4-[3-(benzyloxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 335842
• Molecular Formular: C28H27N5O3
• Molecular Mass: 481.54568
• Monoisotopic Mass: 481.21138975
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N2CC(OCc3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C28H27N5O3/c34-27(23-8-4-14-29-16-23)31-24-17-30-33(18-24)25-12-10-22(11-13-25)28(35)32-15-5-9-26(19-32)36-20-21-6-2-1-3-7-21/h1-4,6-8,10-14,16-18,26H,5,9,15,19-20H2,(H,31,34)
• InChIKey: IYDBRJRUAUHFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.261343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3703885
• LogD (pH = 7.4): 3.3742807
• Log P: 3.3743312
• Molar Refractivity: 139.5354 cm^3
• Polarizability: 52.552177 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.66
• LOG S: -6.85
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7