1-(furan-2-ylmethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-4-carboxamide

• ChemBase ID: 590957
• Molecular Formular: C17H23N3O2S2
• Molecular Mass: 365.51342
• Monoisotopic Mass: 365.12316899
• SMILES: n1c(csc1CSC)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H23N3O2S2/c1-23-12-16-19-14(11-24-16)9-18-17(21)13-4-6-20(7-5-13)10-15-3-2-8-22-15/h2-3,8,11,13H,4-7,9-10,12H2,1H3,(H,18,21)
• InChIKey: RINSPRQGRPMZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.630525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0653203
• LogD (pH = 7.4): 0.7055861
• Log P: 1.6661105
• Molar Refractivity: 98.3121 cm^3
• Polarizability: 38.064533 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.11
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7