4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase ID: 628977
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1COCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)C1Cc2c(C1)cccc2)C1CCOC1
• InChI: InChI=1S/C22H30N4O/c1-25-9-6-16(7-10-25)12-21-23-22(19-8-11-27-15-19)26(24-21)20-13-17-4-2-3-5-18(17)14-20/h2-5,16,19-20H,6-15H2,1H3
• InChIKey: IEOPQFDVDIYOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC Traditional name: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• Synonyms: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.08708406
• LogD (pH = 7.4): 1.5978756
• Log P: 3.1315439
• Molar Refractivity: 119.8451 cm^3
• Polarizability: 41.264366 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -3.08
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4