1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine

• ChemBase ID: 478968
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C27H25NO4/c29-26(22-10-8-18-7-6-17-3-1-5-21(22)25(17)18)20-4-2-12-28(16-20)27(30)19-9-11-23-24(15-19)32-14-13-31-23/h1,3,5,8-11,15,20H,2,4,6-7,12-14,16H2
• InChIKey: MVFCSRHISQFFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.306267
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3202214
• LogD (pH = 7.4): 4.3202214
• Log P: 4.3202214
• Molar Refractivity: 122.6626 cm^3
• Polarizability: 47.739143 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.75
• LOG S: -5.31
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3