N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 660930
• Molecular Formular: C24H25N5OS
• Molecular Mass: 431.5532
• Monoisotopic Mass: 431.17798145
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3sc(nc3)C)CC2)cc1
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25N5OS/c1-16-25-14-20(31-16)15-29-12-10-18(11-13-29)24(30)26-19-8-6-17(7-9-19)23-27-21-4-2-3-5-22(21)28-23/h2-9,14,18H,10-13,15H2,1H3,(H,26,30)(H,27,28)
• InChIKey: QEHGSWIJTZUSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9082206
• LogD (pH = 7.4): 2.8336005
• Log P: 3.6473806
• Molar Refractivity: 134.7052 cm^3
• Polarizability: 48.933434 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.54
• LOG S: -5.87
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5