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

• ChemBase ID: 391691
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(c3noc(c3)C)CCCC2)cc1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H21N5O2S/c1-12-9-14(20-24-12)15-5-3-4-8-22(15)10-13-6-7-16(23-13)25-17-19-18-11-21(17)2/h6-7,9,11,15H,3-5,8,10H2,1-2H3
• InChIKey: OUPDLWYBNGHARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5623907
• LogD (pH = 7.4): 2.4727795
• Log P: 2.5143082
• Molar Refractivity: 99.0394 cm^3
• Polarizability: 36.775253 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.93
• LOG S: -2.46
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 5