1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 717370
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N4O4/c1-25-13-16-12-23(21-20-16)11-14-4-6-22(7-5-14)19(24)15-2-3-17-18(10-15)27-9-8-26-17/h2-3,10,12,14H,4-9,11,13H2,1H3
• InChIKey: GXAVELXYXJWOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0590856
• LogD (pH = 7.4): 1.0590868
• Log P: 1.0590868
• Molar Refractivity: 110.5315 cm^3
• Polarizability: 37.669586 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.51
• LOG S: -2.35
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 5