4-phenyl-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 418691
• Molecular Formular: C23H23N3O2S
• Molecular Mass: 405.51262
• Monoisotopic Mass: 405.15109799
• SMILES: C(=O)(c1scnc1)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C23H23N3O2S/c27-22(20-10-8-19(9-11-20)18-6-2-1-3-7-18)25-13-17-5-4-12-26(15-17)23(28)21-14-24-16-29-21/h1-3,6-11,14,16-17H,4-5,12-13,15H2,(H,25,27)
• InChIKey: STSLNNZCJVWTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-phenyl-N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}benzamide
• Synonyms: N-{[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0960474
• LogD (pH = 7.4): 3.096052
• Log P: 3.0960522
• Molar Refractivity: 115.2738 cm^3
• Polarizability: 44.641808 Å^3
• Polar Surface Area: 62.3 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: 2.57
• LOG S: -5.25
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5