3-(2H-1,3-benzodioxole-5-carbonyl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase ID: 473047
• Molecular Formular: C21H18N2O4S2
• Molecular Mass: 426.50862
• Monoisotopic Mass: 426.07079907
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N2O4S2/c24-19(13-5-6-16-17(9-13)27-12-26-16)14-3-1-7-23(10-14)21(25)15-11-29-20(22-15)18-4-2-8-28-18/h2,4-6,8-9,11,14H,1,3,7,10,12H2
• InChIKey: DVOKKJDVWVUKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine
• Synonyms: 1,3-benzodioxol-5-yl(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.391943
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7242901
• LogD (pH = 7.4): 3.7242904
• Log P: 3.7242904
• Molar Refractivity: 119.5696 cm^3
• Polarizability: 42.39755 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.48
• LOG S: -4.15
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 4