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

• ChemBase ID: 681176
• Molecular Formular: C21H33N5OS
• Molecular Mass: 403.58462
• Monoisotopic Mass: 403.2405817
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1
• InChI: InChI=1S/C21H33N5OS/c1-17-6-7-19(27-17)16-26-12-8-18(9-13-26)20-22-23-21(24(20)2)28-15-14-25-10-4-3-5-11-25/h6-7,18H,3-5,8-16H2,1-2H3
• InChIKey: QAQMIFURQZXYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8748646
• LogD (pH = 7.4): 0.6621693
• Log P: 2.6337643
• Molar Refractivity: 119.0424 cm^3
• Polarizability: 44.77314 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.39
• LOG S: -4.42
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 7