1-(4-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethoxy}phenyl)propan-1-one

• ChemBase ID: 865220
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H24N2O4/c1-2-20(25)16-8-10-18(11-9-16)28-15-21(26)24-13-5-6-17(14-24)22(27)19-7-3-4-12-23-19/h3-4,7-12,17H,2,5-6,13-15H2,1H3
• InChIKey: DTEKWAZSBUWZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethoxy}phenyl)propan-1-one
• IUPAC Traditional name: 1-(4-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethoxy}phenyl)propan-1-one
• Synonyms: 1-(4-{2-oxo-2-[3-(pyridin-2-ylcarbonyl)piperidin-1-yl]ethoxy}phenyl)propan-1-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 3.07
• LOG S: -4.6
• Polar Surface Area: 76.57 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.249955
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3429868
• LogD (pH = 7.4): 2.3435783
• Log P: 2.3435857
• Molar Refractivity: 104.7672 cm^3
• Polarizability: 40.553947 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 7