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

• ChemBase ID: 447839
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O/c25-20(19-9-8-16-5-1-2-7-18(16)22-19)24-12-4-3-6-17(24)10-13-23-14-11-21-15-23/h1-2,5,7-9,11,14-15,17H,3-4,6,10,12-13H2
• InChIKey: JXLUUMZZNBOJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1589317
• LogD (pH = 7.4): 2.6231081
• Log P: 2.6917632
• Molar Refractivity: 97.0972 cm^3
• Polarizability: 38.366062 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.54
• LOG S: -2.95
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4