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

• ChemBase ID: 404198
• Molecular Formular: C18H21FN4O2S
• Molecular Mass: 376.4483432
• Monoisotopic Mass: 376.13692515
• SMILES: n1c(csc1CNC(=O)C1CN(CC(=O)N)CCC1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2S/c19-14-5-3-12(4-6-14)15-11-26-17(22-15)8-21-18(25)13-2-1-7-23(9-13)10-16(20)24/h3-6,11,13H,1-2,7-10H2,(H2,20,24)(H,21,25)
• InChIKey: CUCXCRMYOCDCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8428029
• LogD (pH = 7.4): 0.7905694
• Log P: 1.1391717
• Molar Refractivity: 96.9703 cm^3
• Polarizability: 38.52067 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.94
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6