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

• ChemBase ID: 370902
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)c2cnc(N3CCCCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)13-19(25)18-7-6-12-24(15-18)21(26)17-8-9-20(22-14-17)23-10-4-3-5-11-23/h8-9,14,16,18H,3-7,10-13,15H2,1-2H3
• InChIKey: DGUATIPXYPVJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.919302
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5097902
• LogD (pH = 7.4): 3.5959742
• Log P: 3.5972006
• Molar Refractivity: 105.2125 cm^3
• Polarizability: 39.640167 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: 2.49
• LOG S: -3.93
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5