6-chloro-2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}quinoline

• ChemBase ID: 484236
• Molecular Formular: C21H22ClN3
• Molecular Mass: 351.87248
• Monoisotopic Mass: 351.1502254
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1nc2c(cc(cc2)Cl)cc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H22ClN3/c1-24-11-12-25(21(15-24)16-5-3-2-4-6-16)14-19-9-7-17-13-18(22)8-10-20(17)23-19/h2-10,13,21H,11-12,14-15H2,1H3/t21-/m1/s1
• InChIKey: AQNPOTOIVNUNKK-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}quinoline
• IUPAC Traditional name: 6-chloro-2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}quinoline
• Synonyms: 6-chloro-2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9817653
• LogD (pH = 7.4): 3.738253
• Log P: 4.3891735
• Molar Refractivity: 103.1375 cm^3
• Polarizability: 41.834328 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -3.31
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3