N-[(4-hydroxyazepan-4-yl)methyl]quinoline-6-carboxamide

• ChemBase ID: 373197
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C(=O)(c1cc2c(nccc2)cc1)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)NCC1(O)CCNCCC1
• InChI: InChI=1S/C17H21N3O2/c21-16(20-12-17(22)6-2-8-18-10-7-17)14-4-5-15-13(11-14)3-1-9-19-15/h1,3-5,9,11,18,22H,2,6-8,10,12H2,(H,20,21)
• InChIKey: UCVMKGNJOQWRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]quinoline-6-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]quinoline-6-carboxamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-6-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280167
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6204016
• LogD (pH = 7.4): -1.7581481
• Log P: 0.6000044
• Molar Refractivity: 84.9373 cm^3
• Polarizability: 34.087524 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -1.74
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3