6-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 371497
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(C2CN(C(=O)c3cc4c5c([nH]c4cc3)CCCC5)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C23H28N4O/c1-2-26-13-11-24-22(26)17-6-5-12-27(15-17)23(28)16-9-10-21-19(14-16)18-7-3-4-8-20(18)25-21/h9-11,13-14,17,25H,2-8,12,15H2,1H3
• InChIKey: HBDJXVAQTZRJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-6,7,8,9-tetrahydro-5H-carbazole
• Synonyms: 6-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.826504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9282176
• LogD (pH = 7.4): 3.567985
• Log P: 3.5970364
• Molar Refractivity: 112.213 cm^3
• Polarizability: 43.34355 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -4.31
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3