4-[(dimethylamino)methyl]-1-(2,6,8-trimethylquinoline-4-carbonyl)azepan-4-ol

• ChemBase ID: 512559
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cc(C)nc2c1cc(C)cc2C)C
• InChI: InChI=1S/C22H31N3O2/c1-15-11-16(2)20-18(12-15)19(13-17(3)23-20)21(26)25-9-6-7-22(27,8-10-25)14-24(4)5/h11-13,27H,6-10,14H2,1-5H3
• InChIKey: GZVSCSZKAGQUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-(2,6,8-trimethylquinoline-4-carbonyl)azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-(2,6,8-trimethylquinoline-4-carbonyl)azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91573167
• LogD (pH = 7.4): 0.59805435
• Log P: 2.3649414
• Molar Refractivity: 109.8026 cm^3
• Polarizability: 43.076794 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.34
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3