N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-3-carboxamide

• ChemBase ID: 611664
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(c3nccs3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)c1nccs1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5OS/c28-21(16-4-3-12-27(14-16)22-23-11-13-29-22)24-17-9-7-15(8-10-17)20-25-18-5-1-2-6-19(18)26-20/h1-2,5-11,13,16H,3-4,12,14H2,(H,24,28)(H,25,26)
• InChIKey: QIVKWCYLYLIOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-3-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(1,3-thiazol-2-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -4.85

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.519594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2391944
• LogD (pH = 7.4): 4.396202
• Log P: 4.3986807
• Molar Refractivity: 125.6856 cm^3
• Polarizability: 44.927258 Å^3
• Polar Surface Area: 73.91 Å^2