6-{[(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}-2-methylquinoline

• ChemBase ID: 780330
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: n1c2c(cc(C[C@H]3O[C@@H](CN4CCN(CC4)CC)CC3)cc2)ccc1C
• Canonical SMILES: CCN1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H31N3O/c1-3-24-10-12-25(13-11-24)16-21-8-7-20(26-21)15-18-5-9-22-19(14-18)6-4-17(2)23-22/h4-6,9,14,20-21H,3,7-8,10-13,15-16H2,1-2H3/t20-,21+/m0/s1
• InChIKey: NOZDAODMUFMZAR-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}-2-methylquinoline
• IUPAC Traditional name: 6-{[(2S,5R)-5-[(4-ethylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}-2-methylquinoline
• Synonyms: 6-({(2S*,5R*)-5-[(4-ethylpiperazin-1-yl)methyl]tetrahydrofuran-2-yl}methyl)-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13163438
• LogD (pH = 7.4): 2.0580125
• Log P: 3.1746123
• Molar Refractivity: 106.5921 cm^3
• Polarizability: 43.07857 Å^3
• Polar Surface Area: 28.6 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: 2.29
• LOG S: -2.73
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5