3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(furan-3-ylmethyl)piperidine

• ChemBase ID: 466137
• Molecular Formular: C23H23NO2
• Molecular Mass: 345.43422
• Monoisotopic Mass: 345.17287898
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2cocc2)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)Cc1ccoc1
• InChI: InChI=1S/C23H23NO2/c25-23(19-4-2-11-24(14-19)13-16-10-12-26-15-16)21-9-8-18-7-6-17-3-1-5-20(21)22(17)18/h1,3,5,8-10,12,15,19H,2,4,6-7,11,13-14H2
• InChIKey: MHTKVKXIRZZGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(furan-3-ylmethyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(furan-3-ylmethyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(3-furylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.41081
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.122744
• LogD (pH = 7.4): 3.8869932
• Log P: 4.590739
• Molar Refractivity: 103.8895 cm^3
• Polarizability: 40.874416 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.94
• LOG S: -3.38
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4