{2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-8-methylquinolin-3-yl}methanol

• ChemBase ID: 854933
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H27N3O/c1-17-5-4-8-20-13-21(16-28)24(25-23(17)20)27-11-9-26(10-12-27)22-14-18-6-2-3-7-19(18)15-22/h2-8,13,22,28H,9-12,14-16H2,1H3
• InChIKey: CMVUXUBSVUPZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-8-methylquinolin-3-yl}methanol
• IUPAC Traditional name: {2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-8-methylquinolin-3-yl}methanol
• Synonyms: {2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-8-methylquinolin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.693246
• LogD (pH = 7.4): 3.4813027
• Log P: 4.539383
• Molar Refractivity: 114.976 cm^3
• Polarizability: 44.75933 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -3.17
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3