4-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase ID: 835968
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C28H27NO4/c1-28(2,32)15-14-21-11-13-24(33-21)27(31)29-16-4-6-20(17-29)26(30)23-12-10-19-9-8-18-5-3-7-22(23)25(18)19/h3,5,7,10-13,20,32H,4,6,8-9,16-17H2,1-2H3
• InChIKey: KZNCGBNMDWUFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.190983
• LogD (pH = 7.4): 4.1909823
• Log P: 4.190983
• Molar Refractivity: 125.4784 cm^3
• Polarizability: 49.025158 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -7.33
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5