3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 526242
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c([nH]c(cc1=O)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C23H24N2O3/c1-14-11-20(26)22(15(2)24-14)23(28)25-10-9-19(21(27)13-25)18-8-7-16-5-3-4-6-17(16)12-18/h3-8,11-12,19,21,27H,9-10,13H2,1-2H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: GLBBTXPNOIDRNN-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• Synonyms: 3-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}-2,6-dimethylpyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.781953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.169265
• LogD (pH = 7.4): 2.1692486
• Log P: 2.1692657
• Molar Refractivity: 111.4648 cm^3
• Polarizability: 42.874798 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -2.97
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2