4-(2-methylquinolin-4-yl)-2-[(4-phenylpiperazin-1-yl)methyl]phenol

• ChemBase ID: 853714
• Molecular Formular: C27H27N3O
• Molecular Mass: 409.52278
• Monoisotopic Mass: 409.2154125
• SMILES: c1(c2cc(CN3CCN(CC3)c3ccccc3)c(cc2)O)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)c1ccc(c(c1)CN1CCN(CC1)c1ccccc1)O
• InChI: InChI=1S/C27H27N3O/c1-20-17-25(24-9-5-6-10-26(24)28-20)21-11-12-27(31)22(18-21)19-29-13-15-30(16-14-29)23-7-3-2-4-8-23/h2-12,17-18,31H,13-16,19H2,1H3
• InChIKey: RVJWDMFHPKBBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylquinolin-4-yl)-2-[(4-phenylpiperazin-1-yl)methyl]phenol
• IUPAC Traditional name: 4-(2-methylquinolin-4-yl)-2-[(4-phenylpiperazin-1-yl)methyl]phenol
• Synonyms: 4-(2-methyl-4-quinolinyl)-2-[(4-phenyl-1-piperazinyl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.046223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0594451
• LogD (pH = 7.4): 3.879104
• Log P: 4.4030194
• Molar Refractivity: 126.7792 cm^3
• Polarizability: 51.17998 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.11
• LOG S: -5.96
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4