4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 774291
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N2CCC(CC2)COc2cc3c(cc2)CCC3)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCC(CC1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H22N4O2/c23-18(17-11-19-21-20-17)22-8-6-13(7-9-22)12-24-16-5-4-14-2-1-3-15(14)10-16/h4-5,10-11,13H,1-3,6-9,12H2,(H,19,20,21)
• InChIKey: SNSPIRBYKVRSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: 4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.13254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1465292
• LogD (pH = 7.4): 1.1068835
• Log P: 2.235045
• Molar Refractivity: 92.5351 cm^3
• Polarizability: 34.349648 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.4
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4