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

• ChemBase ID: 371886
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1(c(nnc1C1CCN(C2Cc3c(C2)cccc3)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1ccnc1C
• InChI: InChI=1S/C22H28N6/c1-16-23-9-12-28(16)15-21-24-25-22(26(21)2)17-7-10-27(11-8-17)20-13-18-5-3-4-6-19(18)14-20/h3-6,9,12,17,20H,7-8,10-11,13-15H2,1-2H3
• InChIKey: CXHKDPIOTXFAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4876595
• LogD (pH = 7.4): -0.32587296
• Log P: 1.866391
• Molar Refractivity: 112.8719 cm^3
• Polarizability: 42.1187 Å^3
• Polar Surface Area: 51.77 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: 2.3
• LOG S: -2.9
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4