2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]propane-1,3-diol

• ChemBase ID: 605686
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(CO)CO)CCC1
• Canonical SMILES: OCC(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CO
• InChI: InChI=1S/C21H25NO3/c23-12-17(13-24)22-10-2-4-16(11-22)21(25)19-9-8-15-7-6-14-3-1-5-18(19)20(14)15/h1,3,5,8-9,16-17,23-24H,2,4,6-7,10-13H2
• InChIKey: XFTWXRWRYWFGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]propane-1,3-diol
• IUPAC Traditional name: 2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]propane-1,3-diol
• Synonyms: 1,2-dihydroacenaphthylen-5-yl{1-[2-hydroxy-1-(hydroxymethyl)ethyl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.729186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11415077
• LogD (pH = 7.4): 1.6551472
• Log P: 2.4055834
• Molar Refractivity: 99.0183 cm^3
• Polarizability: 39.30898 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.12
• LOG S: -5.3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5