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

• ChemBase ID: 583931
• Molecular Formular: C23H25N3OS
• Molecular Mass: 391.5291
• Monoisotopic Mass: 391.17183344
• SMILES: C(=O)(C1CN(Cc2cc(ccc2)C)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C23H25N3OS/c1-17-4-2-5-18(12-17)13-26-11-3-6-20(14-26)23(27)25-21-9-7-19(8-10-21)22-15-28-16-24-22/h2,4-5,7-10,12,15-16,20H,3,6,11,13-14H2,1H3,(H,25,27)
• InChIKey: XPPNRGQFMOVHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5085678
• LogD (pH = 7.4): 3.0187056
• Log P: 4.7832522
• Molar Refractivity: 116.1197 cm^3
• Polarizability: 45.316986 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: 4.93
• LOG S: -5.5
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5