3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(thiophen-3-ylmethyl)piperidine

• ChemBase ID: 743263
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: n1nc(cn1CC1CN(Cc2cscc2)CCC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C15H22N4OS/c1-20-11-15-10-19(17-16-15)9-13-3-2-5-18(7-13)8-14-4-6-21-12-14/h4,6,10,12-13H,2-3,5,7-9,11H2,1H3
• InChIKey: WOPBAJFQLAQZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(thiophen-3-ylmethyl)piperidine
• IUPAC Traditional name: 3-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}-1-(thiophen-3-ylmethyl)piperidine
• Synonyms: 3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(3-thienylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0647472
• LogD (pH = 7.4): 0.6166371
• Log P: 2.0113573
• Molar Refractivity: 96.252 cm^3
• Polarizability: 32.49221 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -1.59
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6