1-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 779766
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: n1n(cc(n1)COC)C1CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C15H20N4O2S/c1-21-10-13-9-19(17-16-13)14-2-5-18(6-3-14)15(20)8-12-4-7-22-11-12/h4,7,9,11,14H,2-3,5-6,8,10H2,1H3
• InChIKey: BBWIAGGRCQSLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• Synonyms: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-(3-thienylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84595984
• LogD (pH = 7.4): 0.84596086
• Log P: 0.8459609
• Molar Refractivity: 95.9133 cm^3
• Polarizability: 32.299473 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -2.64
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5