7-methyl-3-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}quinolin-2-ol

• ChemBase ID: 523188
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cc2ccc(cc2nc1O)C)Cc1ccncc1
• InChI: InChI=1S/C23H28N4O/c1-17-3-4-19-14-20(23(28)25-22(19)13-17)16-27(15-18-5-9-24-10-6-18)21-7-11-26(2)12-8-21/h3-6,9-10,13-14,21H,7-8,11-12,15-16H2,1-2H3,(H,25,28)
• InChIKey: DHBHLTXBFONHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}quinolin-2-ol
• IUPAC Traditional name: 7-methyl-3-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}quinolin-2-ol
• Synonyms: 7-methyl-3-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}quinolin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.704825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3718244
• LogD (pH = 7.4): 1.2322295
• Log P: 3.2304099
• Molar Refractivity: 113.7644 cm^3
• Polarizability: 45.118656 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -2.32
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5