1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]isoquinoline

• ChemBase ID: 476356
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: c1(C2CN(c3c4c(ccn3)cccc4)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1nccc2c1cccc2
• InChI: InChI=1S/C19H22N4/c1-2-22-13-11-21-18(22)16-7-5-12-23(14-16)19-17-8-4-3-6-15(17)9-10-20-19/h3-4,6,8-11,13,16H,2,5,7,12,14H2,1H3
• InChIKey: UCYKHMBLVKUDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]isoquinoline
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]isoquinoline
• Synonyms: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4602529
• LogD (pH = 7.4): 3.2632391
• Log P: 3.4582398
• Molar Refractivity: 93.7764 cm^3
• Polarizability: 36.52952 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -3.81
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3