2-(4-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholin-2-yl)ethan-1-ol

• ChemBase ID: 615902
• Molecular Formular: C26H30N2O2
• Molecular Mass: 402.5286
• Monoisotopic Mass: 402.23072821
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CC(OCC1)CCO)c1cc(ccc1)C
• Canonical SMILES: OCCC1OCCN(C1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C26H30N2O2/c1-18-4-2-7-21(12-18)26-23(16-28-9-11-30-24(17-28)8-10-29)14-22-13-19-5-3-6-20(19)15-25(22)27-26/h2,4,7,12-15,24,29H,3,5-6,8-11,16-17H2,1H3
• InChIKey: HBIGWWNZTOLFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholin-2-yl)ethanol
• Synonyms: 2-(4-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-morpholinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8879385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8871076
• LogD (pH = 7.4): 4.506964
• Log P: 4.837604
• Molar Refractivity: 121.111 cm^3
• Polarizability: 49.40261 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -4.47
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5