6-methyl-2-{[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 664566
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(C1CN(Cc2nc3c(c(c2)O)cc(cc3)C)CCC1)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-15-4-5-19-18(11-15)20(25)12-17(22-19)14-23-6-2-3-16(13-23)21(26)24-7-9-27-10-8-24/h4-5,11-12,16H,2-3,6-10,13-14H2,1H3,(H,22,25)
• InChIKey: GYVUITKCZDMWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-{[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6-methyl-2-{[3-(morpholin-4-ylcarbonyl)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.264947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.048740555
• LogD (pH = 7.4): 1.6086178
• Log P: 2.0145524
• Molar Refractivity: 103.9399 cm^3
• Polarizability: 41.53252 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -4.02
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3