N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase ID: 343862
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC(CN1CCNCC1)O
• Canonical SMILES: OC(CN1CCNCC1)CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H26N4O2/c1-13-3-4-18-16(9-13)17(10-14(2)22-18)19(25)21-11-15(24)12-23-7-5-20-6-8-23/h3-4,9-10,15,20,24H,5-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: OFYKZRDQHQHUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,6-dimethylquinoline-4-carboxamide
• Synonyms: N-[2-hydroxy-3-(1-piperazinyl)propyl]-2,6-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423914
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.461083
• LogD (pH = 7.4): -1.1294502
• Log P: 0.7023896
• Molar Refractivity: 98.3241 cm^3
• Polarizability: 39.14624 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.01
• LOG S: -3.41
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 5