8-chloro-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 464581
• Molecular Formular: C21H23ClN4O
• Molecular Mass: 382.88652
• Monoisotopic Mass: 382.15603906
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Oc1cc(CN2CCCN(CC2)Cc2cccnc2)nc2c1cccc2Cl
• InChI: InChI=1S/C21H23ClN4O/c22-19-6-1-5-18-20(27)12-17(24-21(18)19)15-26-9-3-8-25(10-11-26)14-16-4-2-7-23-13-16/h1-2,4-7,12-13H,3,8-11,14-15H2,(H,24,27)
• InChIKey: FDNNHGWMASJPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol
• Synonyms: 8-chloro-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.096059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20372725
• LogD (pH = 7.4): 1.9541668
• Log P: 2.8681285
• Molar Refractivity: 108.1567 cm^3
• Polarizability: 43.351437 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -1.59
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4