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

• ChemBase ID: 452554
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)COC)CC2)c(occ1)C
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C16H22N4O3/c1-12-15(5-8-23-12)16(21)19-6-3-13(4-7-19)9-20-10-14(11-22-2)17-18-20/h5,8,10,13H,3-4,6-7,9,11H2,1-2H3
• InChIKey: GGPFZAYOIOBLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.88576007
• LogD (pH = 7.4): 0.88576114
• Log P: 0.88576114
• Molar Refractivity: 97.2372 cm^3
• Polarizability: 32.0027 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.02
• LOG S: -2.85
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5