3-methyl-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one

• ChemBase ID: 479921
• Molecular Formular: C21H23NO2
• Molecular Mass: 321.41282
• Monoisotopic Mass: 321.17287898
• SMILES: N1(C(=O)C=C(C)C)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CC(=CC(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H23NO2/c1-15(2)13-20(23)22-12-6-9-17(14-22)21(24)19-11-5-8-16-7-3-4-10-18(16)19/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3
• InChIKey: HBZSDKSFUYFBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one
• IUPAC Traditional name: 3-methyl-1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]but-2-en-1-one
• Synonyms: [1-(3-methyl-2-butenoyl)-3-piperidinyl](1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.176878
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7760859
• LogD (pH = 7.4): 3.776087
• Log P: 3.776087
• Molar Refractivity: 97.3577 cm^3
• Polarizability: 38.43435 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.47
• LOG S: -4.61
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3