6-chloro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]quinoline

• ChemBase ID: 698086
• Molecular Formular: C17H17ClN4
• Molecular Mass: 312.79668
• Monoisotopic Mass: 312.11417424
• SMILES: N1(c2c3c(ncc2)ccc(c3)Cl)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(ccn2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H17ClN4/c18-13-3-4-15-14(10-13)16(5-6-19-15)22-9-1-2-12(11-22)17-20-7-8-21-17/h3-8,10,12H,1-2,9,11H2,(H,20,21)
• InChIKey: PXXMMJHGVZZEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]quinoline
• IUPAC Traditional name: 6-chloro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]quinoline
• Synonyms: 6-chloro-4-[3-(1H-imidazol-2-yl)-1-piperidinyl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4727545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1370518
• LogD (pH = 7.4): 2.946277
• Log P: 3.2731934
• Molar Refractivity: 88.2504 cm^3
• Polarizability: 34.747147 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.71
• LOG S: -3.8
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2