5,8-dimethyl-2-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}quinolin-4-ol

• ChemBase ID: 632774
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c12c(c(cc(n1)CN1CC3N(CC1)CCCC3)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CN1CCN3C(C1)CCCC3)cc2O)C
• InChI: InChI=1S/C20H27N3O/c1-14-6-7-15(2)20-19(14)18(24)11-16(21-20)12-22-9-10-23-8-4-3-5-17(23)13-22/h6-7,11,17H,3-5,8-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: PHCAVZKQNMHCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethyl-2-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}quinolin-4-ol
• IUPAC Traditional name: 5,8-dimethyl-2-{octahydropyrido[1,2-a]piperazin-2-ylmethyl}quinolin-4-ol
• Synonyms: 5,8-dimethyl-2-(octahydro-2H-pyrido[1,2-a]pyrazin-2-ylmethyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.579534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5633794
• LogD (pH = 7.4): 2.2516763
• Log P: 3.6342993
• Molar Refractivity: 97.9254 cm^3
• Polarizability: 39.29376 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -3.35
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2