2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 778411
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(C2CN(C(=O)c3nc4c(cc3)cccc4)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-2-23-13-11-21-19(23)16-7-5-12-24(14-16)20(25)18-10-9-15-6-3-4-8-17(15)22-18/h3-4,6,8-11,13,16H,2,5,7,12,14H2,1H3
• InChIKey: BNMOTMFYHZIQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 2-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1566088
• LogD (pH = 7.4): 2.7963803
• Log P: 2.8254316
• Molar Refractivity: 97.1621 cm^3
• Polarizability: 38.282623 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.44
• LOG S: -2.87
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3