2,2-dimethyl-6-[3-(phenylamino)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-one

• ChemBase ID: 627618
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-19(2)12-16(22)11-17(24-19)18(23)21-10-6-9-15(13-21)20-14-7-4-3-5-8-14/h3-5,7-8,11,15,20H,6,9-10,12-13H2,1-2H3
• InChIKey: OCPCMABVQJVCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-6-[3-(phenylamino)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-one
• IUPAC Traditional name: 2,2-dimethyl-6-[3-(phenylamino)piperidine-1-carbonyl]-3H-pyran-4-one
• Synonyms: 6-[(3-anilino-1-piperidinyl)carbonyl]-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.373547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8671885
• LogD (pH = 7.4): 1.898434
• Log P: 1.8988475
• Molar Refractivity: 95.1836 cm^3
• Polarizability: 35.686474 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.03
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3