[(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 642862
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: N1(C(=O)c2occc2)CC(COc2ccc(CN(Cc3nccs3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C23H27N3O3S/c1-25(16-22-24-10-13-30-22)14-18-6-8-20(9-7-18)29-17-19-4-2-11-26(15-19)23(27)21-5-3-12-28-21/h3,5-10,12-13,19H,2,4,11,14-17H2,1H3
• InChIKey: OHIIWPTWPRDXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: [(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(1,3-thiazol-2-ylmethyl)amine
• Synonyms: (4-{[1-(2-furoyl)-3-piperidinyl]methoxy}benzyl)methyl(1,3-thiazol-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6399741
• LogD (pH = 7.4): 2.8012033
• Log P: 2.8836827
• Molar Refractivity: 117.7148 cm^3
• Polarizability: 45.052624 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -3.74
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8