1-benzyl-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 445124
• Molecular Formular: C22H23N3OS
• Molecular Mass: 377.50252
• Monoisotopic Mass: 377.15618337
• SMILES: C(=O)(C1CN(Cc2ccccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccccc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H23N3OS/c26-22(24-20-10-8-18(9-11-20)21-15-27-16-23-21)19-7-4-12-25(14-19)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,15-16,19H,4,7,12-14H2,(H,24,26)
• InChIKey: SQPUDXPZIQEZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-benzyl-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0235646
• LogD (pH = 7.4): 2.5697548
• Log P: 4.269831
• Molar Refractivity: 111.0785 cm^3
• Polarizability: 43.550922 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -4.94
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5