1-{1-[6-(isoquinolin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase ID: 701267
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: N1(C(=O)c2cnc(c3c4c(cncc4)ccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C25H27N3O2/c1-17(2)13-24(29)20-6-4-12-28(16-20)25(30)19-8-9-23(27-15-19)22-7-3-5-18-14-26-11-10-21(18)22/h3,5,7-11,14-15,17,20H,4,6,12-13,16H2,1-2H3
• InChIKey: OKHLYYTZPSDYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[6-(isoquinolin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC Traditional name: 1-{1-[6-(isoquinolin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• Synonyms: 1-{1-[(6-isoquinolin-5-ylpyridin-3-yl)carbonyl]piperidin-3-yl}-3-methylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.92452
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7819693
• LogD (pH = 7.4): 3.848282
• Log P: 3.8492131
• Molar Refractivity: 117.3859 cm^3
• Polarizability: 47.64343 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -4.15
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5