3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine

• ChemBase ID: 786726
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)nonc1C
• Canonical SMILES: Cc1nonc1C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H21N3O3/c1-13-20(24-28-23-13)22(27)25-11-3-5-16(12-25)21(26)18-10-9-15-8-7-14-4-2-6-17(18)19(14)15/h2,4,6,9-10,16H,3,5,7-8,11-12H2,1H3
• InChIKey: HHHORXCHKSJUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.305532
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9131548
• LogD (pH = 7.4): 2.9131548
• Log P: 2.9131548
• Molar Refractivity: 106.2953 cm^3
• Polarizability: 40.31662 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.85
• LOG S: -3.75
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3