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

• ChemBase ID: 570741
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: N1(C(=O)c2cnc(N3CCCCCCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCCCCCC1)C
• InChI: InChI=1S/C23H35N3O2/c1-18(2)15-21(27)20-9-8-14-26(17-20)23(28)19-10-11-22(24-16-19)25-12-6-4-3-5-7-13-25/h10-11,16,18,20H,3-9,12-15,17H2,1-2H3
• InChIKey: ODXDWOLELWYEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.919302
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.398927
• LogD (pH = 7.4): 4.4851117
• Log P: 4.486338
• Molar Refractivity: 114.4145 cm^3
• Polarizability: 43.322273 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.61
• LOG S: -5.09
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5