3-[3-(2-phenylacetyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 486161
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-15(2)19-11-10-18(21(26)23-19)22(27)24-12-6-9-17(14-24)20(25)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17H,6,9,12-14H2,1-2H3,(H,23,26)
• InChIKey: UEMTZOMJEZQOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-phenylacetyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-isopropyl-3-[3-(2-phenylacetyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-isopropyl-3-{[3-(phenylacetyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7270632
• LogD (pH = 7.4): 2.7268703
• Log P: 2.7270658
• Molar Refractivity: 107.0508 cm^3
• Polarizability: 40.340458 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -3.42
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 5