3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase ID: 861779
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCc1oc(cc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1ccc(o1)C
• InChI: InChI=1S/C21H28N2O4/c1-16-7-8-18(27-16)9-11-22-15-21(25)10-4-12-23(20(21)24)14-17-5-3-6-19(13-17)26-2/h3,5-8,13,22,25H,4,9-12,14-15H2,1-2H3
• InChIKey: LOIVZQRFEDNASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)piperidin-2-one
• Synonyms: 3-hydroxy-1-(3-methoxybenzyl)-3-({[2-(5-methyl-2-furyl)ethyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4146825
• LogD (pH = 7.4): 0.15802673
• Log P: 1.5401667
• Molar Refractivity: 104.0313 cm^3
• Polarizability: 40.1961 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -3.49
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 8