ethyl 1-[7-chloro-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate

• ChemBase ID: 469110
• Molecular Formular: C23H28ClN5O2
• Molecular Mass: 441.95372
• Monoisotopic Mass: 441.19315284
• SMILES: c1(nc2c(cc1CNCCc1nc[nH]c1)ccc(c2)Cl)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(Cl)ccc2cc1CNCCc1c[nH]cn1
• InChI: InChI=1S/C23H28ClN5O2/c1-2-31-23(30)17-4-3-9-29(14-17)22-18(12-25-8-7-20-13-26-15-27-20)10-16-5-6-19(24)11-21(16)28-22/h5-6,10-11,13,15,17,25H,2-4,7-9,12,14H2,1H3,(H,26,27)
• InChIKey: HTHCNTQSZXSIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[7-chloro-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[7-chloro-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[7-chloro-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-quinolinyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.045554876
• LogD (pH = 7.4): 2.0180058
• Log P: 3.6520033
• Molar Refractivity: 122.2644 cm^3
• Polarizability: 48.085926 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.14
• LOG S: -6.0
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7