(7-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol

• ChemBase ID: 342475
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCC(CC1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C22H31N3O2/c1-16-3-4-19-14-20(15-26)22(23-21(19)13-16)25-7-5-18(6-8-25)17(2)24-9-11-27-12-10-24/h3-4,13-14,17-18,26H,5-12,15H2,1-2H3
• InChIKey: QNPYPFWBIYPKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol
• IUPAC Traditional name: (7-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol
• Synonyms: (7-methyl-2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-3-quinolinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.679722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12985454
• LogD (pH = 7.4): 2.2665958
• Log P: 3.264955
• Molar Refractivity: 110.3409 cm^3
• Polarizability: 43.333557 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -1.72
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4