1-(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-methylbut-2-en-1-one

• ChemBase ID: 446807
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: n1nc(cn1CC1CN(C(=O)C=C(C)C)CCC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)C(=O)C=C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-12(2)7-15(20)18-6-4-5-13(8-18)9-19-10-14(11-21-3)16-17-19/h7,10,13H,4-6,8-9,11H2,1-3H3
• InChIKey: MRHCYGLWKBSOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-(3-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-methylbut-2-en-1-one
• Synonyms: 3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(3-methyl-2-butenoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1196235
• LogD (pH = 7.4): 1.1196258
• Log P: 1.1196259
• Molar Refractivity: 93.408 cm^3
• Polarizability: 31.141647 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: 0.8
• LOG S: -2.01
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5