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

• ChemBase ID: 826053
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)c(nns1)C
• Canonical SMILES: Cc1nnsc1C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H21N3O2S/c1-13-21(28-24-23-13)22(27)25-11-3-5-16(12-25)20(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: DGXGHGIYGOSXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.30588
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.659636
• LogD (pH = 7.4): 3.6596363
• Log P: 3.6596363
• Molar Refractivity: 110.3788 cm^3
• Polarizability: 42.13271 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -4.48
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3