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

• ChemBase ID: 430805
• Molecular Formular: C16H19N5OS2
• Molecular Mass: 361.48496
• Monoisotopic Mass: 361.10310225
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(c3nccs3)CCCC2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C16H19N5OS2/c1-20-11-18-19-16(20)24-14-6-5-12(22-14)10-21-8-3-2-4-13(21)15-17-7-9-23-15/h5-7,9,11,13H,2-4,8,10H2,1H3
• InChIKey: VUSPRFUFZTVUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6631637
• LogD (pH = 7.4): 2.5606182
• Log P: 2.600689
• Molar Refractivity: 97.5053 cm^3
• Polarizability: 36.804775 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -3.15
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5