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

• ChemBase ID: 359837
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCN(CCC1)CC)N1CC(O)CCC1
• Canonical SMILES: CCN1CCCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C23H34N4O/c1-3-25-9-5-10-26(13-12-25)16-20-15-19-14-18(2)7-8-22(19)24-23(20)27-11-4-6-21(28)17-27/h7-8,14-15,21,28H,3-6,9-13,16-17H2,1-2H3
• InChIKey: ZKDRXIRRXBNOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14374962
• LogD (pH = 7.4): 1.3779366
• Log P: 3.3275697
• Molar Refractivity: 117.4729 cm^3
• Polarizability: 46.04038 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: 0.97
• LOG S: -1.81
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4