7-chloro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]quinolin-4-ol

• ChemBase ID: 552082
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H17ClN4O2/c19-12-3-4-13-15(8-12)22-9-14(16(13)24)18(25)23-7-1-2-11(10-23)17-20-5-6-21-17/h3-6,8-9,11H,1-2,7,10H2,(H,20,21)(H,22,24)
• InChIKey: SWBSWCLDPSMNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]quinolin-4-ol
• IUPAC Traditional name: 7-chloro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]quinolin-4-ol
• Synonyms: 7-chloro-3-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.923048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0495262
• LogD (pH = 7.4): 2.7204301
• Log P: 2.8095765
• Molar Refractivity: 94.6745 cm^3
• Polarizability: 37.14616 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.19
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2