6-methyl-3-(3-phenylpiperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 631460
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(C(=O)N2CC(c3ccccc3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C18H20N2O2/c1-13-9-10-16(17(21)19-13)18(22)20-11-5-8-15(12-20)14-6-3-2-4-7-14/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3,(H,19,21)
• InChIKey: TZKBXHANDGNZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(3-phenylpiperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-3-(3-phenylpiperidine-1-carbonyl)-1H-pyridin-2-one
• Synonyms: 6-methyl-3-[(3-phenylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7957276
• LogD (pH = 7.4): 1.7955589
• Log P: 1.7957301
• Molar Refractivity: 88.2629 cm^3
• Polarizability: 32.901558 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.67
• LOG S: -2.79
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2