1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,4-diazepan-5-one

• ChemBase ID: 837066
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c12c(nc(cc1O)CN1CCC(N3CCC(=O)NCC3)CC1)ccc(c2)F
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H25FN4O2/c21-14-1-2-18-17(11-14)19(26)12-15(23-18)13-24-7-3-16(4-8-24)25-9-5-20(27)22-6-10-25/h1-2,11-12,16H,3-10,13H2,(H,22,27)(H,23,26)
• InChIKey: DCOSMIVHHABQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,4-diazepan-5-one
• Synonyms: 1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6286426
• LogD (pH = 7.4): -0.9982342
• Log P: 0.56423527
• Molar Refractivity: 101.1821 cm^3
• Polarizability: 40.25401 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.67
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 3