ethyl 3-benzyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine-3-carboxylate

• ChemBase ID: 711361
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(o1)Sc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O3S/c1-3-29-21(28)23(14-18-8-5-4-6-9-18)12-7-13-27(16-23)15-19-10-11-20(30-19)31-22-25-24-17-26(22)2/h4-6,8-11,17H,3,7,12-16H2,1-2H3
• InChIKey: WSRFZMXQBKCPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2777851
• LogD (pH = 7.4): 3.0515945
• Log P: 3.9480412
• Molar Refractivity: 123.4126 cm^3
• Polarizability: 47.130943 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.85
• LOG S: -4.23
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7