1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]-1,4-diazepan-6-ol

• ChemBase ID: 756901
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(nc2c(cc1CO)cccc2)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-16-19-12-18-8-4-5-9-21(18)23-22(19)25-11-10-24(14-20(27)15-25)13-17-6-2-1-3-7-17/h1-9,12,20,26-27H,10-11,13-16H2
• InChIKey: NJRIAZJWVQRAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-[3-(hydroxymethyl)-2-quinolinyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13595179
• LogD (pH = 7.4): 1.9175969
• Log P: 3.00731
• Molar Refractivity: 108.1625 cm^3
• Polarizability: 42.62597 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.35
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4