1-(1-{6-[(1,3-dihydroxypropan-2-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase ID: 348970
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(C(=O)c2cnc(NC(CO)CO)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)CO
• InChI: InChI=1S/C19H29N3O4/c1-13(2)8-17(25)15-4-3-7-22(10-15)19(26)14-5-6-18(20-9-14)21-16(11-23)12-24/h5-6,9,13,15-16,23-24H,3-4,7-8,10-12H2,1-2H3,(H,20,21)
• InChIKey: CAZPLNQNZYXBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{6-[(1,3-dihydroxypropan-2-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC Traditional name: 1-(1-{6-[(1,3-dihydroxypropan-2-yl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• Synonyms: 1-{1-[(6-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}-3-methylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728981
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6813926
• LogD (pH = 7.4): 0.7895478
• Log P: 0.79113173
• Molar Refractivity: 101.0905 cm^3
• Polarizability: 37.96512 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.51
• LOG S: -2.29
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 8