1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 318069
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ncsc1
• InChI: InChI=1S/C22H25N3O3S/c1-27-13-20-6-5-19(28-20)12-25-9-7-16(8-10-25)22(26)24-18-4-2-3-17(11-18)21-14-29-15-23-21/h2-6,11,14-16H,7-10,12-13H2,1H3,(H,24,26)
• InChIKey: IAVFMXFNGDNZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-{[5-(methoxymethyl)-2-furyl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43002146
• LogD (pH = 7.4): 2.2008765
• Log P: 2.969948
• Molar Refractivity: 115.068 cm^3
• Polarizability: 44.75832 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.77
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6