3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinoline

• ChemBase ID: 424461
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C2CN(C(=O)c3cc4c(nc3)CCCC4)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-27-12-11-24-10-8-22-20(24)17-6-4-9-25(15-17)21(26)18-13-16-5-2-3-7-19(16)23-14-18/h8,10,13-14,17H,2-7,9,11-12,15H2,1H3
• InChIKey: KMYPENPUDLNTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinoline
• IUPAC Traditional name: 3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinoline
• Synonyms: 3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-5,6,7,8-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2852618
• LogD (pH = 7.4): 1.9582524
• Log P: 1.9866409
• Molar Refractivity: 104.8092 cm^3
• Polarizability: 39.77511 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.87
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5