1-{3-[(4-ethylpiperazin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol

• ChemBase ID: 654218
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCN(CC1)CC)N1CC(O)CCC1
• Canonical SMILES: CCN1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C22H32N4O/c1-3-24-9-11-25(12-10-24)15-19-14-18-13-17(2)6-7-21(18)23-22(19)26-8-4-5-20(27)16-26/h6-7,13-14,20,27H,3-5,8-12,15-16H2,1-2H3
• InChIKey: UDGBVTNXRFAAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-ethylpiperazin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{3-[(4-ethylpiperazin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• Synonyms: 1-{3-[(4-ethyl-1-piperazinyl)methyl]-6-methyl-2-quinolinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4644767
• LogD (pH = 7.4): 2.2565436
• Log P: 3.26761
• Molar Refractivity: 112.6075 cm^3
• Polarizability: 44.19417 Å^3
• Polar Surface Area: 42.84 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: 0.22
• LOG S: -1.07
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4