N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-(carbamoylmethyl)piperidine-4-carboxamide

• ChemBase ID: 831520
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: n1c(scc1CNC(=O)C1CCN(CC(=O)N)CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c20-17(24)12-23-8-6-15(7-9-23)19(25)21-11-16-13-26-18(22-16)10-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H2,20,24)(H,21,25)
• InChIKey: INVOVJFLBSCQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-(carbamoylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-(carbamoylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.063111
• LogD (pH = 7.4): 0.501707
• Log P: 0.7731966
• Molar Refractivity: 101.4571 cm^3
• Polarizability: 39.257607 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.44
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7