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

• ChemBase ID: 579264
• Molecular Formular: C20H31N5OS
• Molecular Mass: 389.55804
• Monoisotopic Mass: 389.22493164
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2cocc2)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C20H31N5OS/c1-23-19(18-5-10-25(11-6-18)15-17-7-13-26-16-17)21-22-20(23)27-14-12-24-8-3-2-4-9-24/h7,13,16,18H,2-6,8-12,14-15H2,1H3
• InChIKey: GUXRZRGOEJAXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-(3-furylmethyl)-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): -2.8422258
• LogD (pH = 7.4): 0.6974952
• Log P: 2.5142019
• Molar Refractivity: 114.0152 cm^3
• Polarizability: 43.00728 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: 1.89
• LOG S: -3.16
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 7