3-methyl-1-(1-{6-[(oxan-4-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one

• ChemBase ID: 639781
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)c2cnc(NC3CCOCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NC1CCOCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)12-19(25)17-4-3-9-24(14-17)21(26)16-5-6-20(22-13-16)23-18-7-10-27-11-8-18/h5-6,13,15,17-18H,3-4,7-12,14H2,1-2H3,(H,22,23)
• InChIKey: AWXBPJRGSRZHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(1-{6-[(oxan-4-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• IUPAC Traditional name: 3-methyl-1-{1-[6-(oxan-4-ylamino)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• Synonyms: 3-methyl-1-(1-{[6-(tetrahydro-2H-pyran-4-ylamino)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.777727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.952925
• LogD (pH = 7.4): 2.0710027
• Log P: 2.0727549
• Molar Refractivity: 107.3112 cm^3
• Polarizability: 40.343834 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.25
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6