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

• ChemBase ID: 673099
• Molecular Formular: C18H21FN4O2S
• Molecular Mass: 376.4483432
• Monoisotopic Mass: 376.13692515
• SMILES: n1c(csc1CNC(=O)C1CCN(CC(=O)N)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2S/c19-14-3-1-12(2-4-14)15-11-26-17(22-15)9-21-18(25)13-5-7-23(8-6-13)10-16(20)24/h1-4,11,13H,5-10H2,(H2,20,24)(H,21,25)
• InChIKey: MDDLEIUQAHFCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.980746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8526601
• LogD (pH = 7.4): 0.7117783
• Log P: 0.9832642
• Molar Refractivity: 97.1243 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: 0.95
• LOG S: -2.76
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6