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

• ChemBase ID: 633913
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CCC(c2ncc[nH]2)CC1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C21H24N4O/c26-21(25-12-8-14(9-13-25)20-22-10-11-23-20)17-6-3-5-16-15-4-1-2-7-18(15)24-19(16)17/h1-2,4,7,10-11,14,17,24H,3,5-6,8-9,12-13H2,(H,22,23)
• InChIKey: ZLFCFIGEKLHUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 1-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• Synonyms: 1-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8134582
• LogD (pH = 7.4): 2.536467
• Log P: 2.5817142
• Molar Refractivity: 101.5514 cm^3
• Polarizability: 40.037125 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.35
• LOG S: -3.75
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2