1-{3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 856462
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C23H24N2O3/c26-21-16-25(23(28)11-14-24-12-4-3-7-22(24)27)13-10-20(21)19-9-8-17-5-1-2-6-18(17)15-19/h1-9,12,15,20-21,26H,10-11,13-14,16H2/t20-,21+/m0/s1
• InChIKey: GBFNPVOYHXDEDB-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8596596
• LogD (pH = 7.4): 1.8596596
• Log P: 1.8596596
• Molar Refractivity: 109.8619 cm^3
• Polarizability: 42.874798 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -4.02
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4