2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinolin-4-ol

• ChemBase ID: 339667
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: Oc1cc(CN2CCCN(CC2)C2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C20H27N3O/c24-20-14-16(21-19-9-4-3-8-18(19)20)15-22-10-5-11-23(13-12-22)17-6-1-2-7-17/h3-4,8-9,14,17H,1-2,5-7,10-13,15H2,(H,21,24)
• InChIKey: GJMCGUIRESMYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinolin-4-ol
• IUPAC Traditional name: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinolin-4-ol
• Synonyms: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.294743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33770627
• LogD (pH = 7.4): 0.7266008
• Log P: 2.608499
• Molar Refractivity: 97.3094 cm^3
• Polarizability: 39.455387 Å^3
• Polar Surface Area: 39.6 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: 3.39
• LOG S: -3.46
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3