N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 373452
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n1c(scc1CCCNC(=O)C1CN(Cc2occc2)CCC1)N
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H24N4O2S/c18-17-20-14(12-24-17)5-1-7-19-16(22)13-4-2-8-21(10-13)11-15-6-3-9-23-15/h3,6,9,12-13H,1-2,4-5,7-8,10-11H2,(H2,18,20)(H,19,22)
• InChIKey: LISMVMHCBWLSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5409336
• LogD (pH = 7.4): 0.25435534
• Log P: 1.4663765
• Molar Refractivity: 94.8653 cm^3
• Polarizability: 36.143284 Å^3
• Polar Surface Area: 84.39 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: 1.02
• LOG S: -2.61
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 7