3-(4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-1-yl)propan-1-ol

• ChemBase ID: 480226
• Molecular Formular: C22H27N3OS
• Molecular Mass: 381.53428
• Monoisotopic Mass: 381.1874835
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(CC1)CCCO)c1sccc1
• Canonical SMILES: OCCCN1CCN(CC1)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C22H27N3OS/c1-17-5-6-18-15-19(16-25-10-8-24(9-11-25)7-3-12-26)22(23-20(18)14-17)21-4-2-13-27-21/h2,4-6,13-15,26H,3,7-12,16H2,1H3
• InChIKey: DPOMZMMCAJLZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-1-yl)propan-1-ol
• Synonyms: 3-(4-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-1-piperazinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7189769
• LogD (pH = 7.4): 2.4675002
• Log P: 3.6129196
• Molar Refractivity: 112.4251 cm^3
• Polarizability: 46.07383 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -2.71
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6