6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 555606
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C18H18N2O5/c21-14-9-20(18(23)13-2-1-3-17(22)19-13)7-6-12(14)11-4-5-15-16(8-11)25-10-24-15/h1-5,8,12,14,21H,6-7,9-10H2,(H,19,22)/t12-,14+/m0/s1
• InChIKey: GUGLSGFBYAQGKK-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18233699
• LogD (pH = 7.4): 0.17976741
• Log P: 0.1823707
• Molar Refractivity: 90.8032 cm^3
• Polarizability: 34.204388 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.36
• LOG S: -2.7
• Polar Surface Area: 91.86 Å^2
• Rotatable Bonds: 2