1-{1-[6-(benzylamino)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase ID: 609560
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)c2cnc(NCc3ccccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-17(2)13-21(27)20-9-6-12-26(16-20)23(28)19-10-11-22(25-15-19)24-14-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,17,20H,6,9,12-14,16H2,1-2H3,(H,24,25)
• InChIKey: DKENTFKAODDDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[6-(benzylamino)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC Traditional name: 1-{1-[6-(benzylamino)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• Synonyms: 1-(1-{[6-(benzylamino)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.02022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7189522
• LogD (pH = 7.4): 3.8343358
• Log P: 3.836042
• Molar Refractivity: 113.4483 cm^3
• Polarizability: 42.594997 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.66
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7