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

• ChemBase ID: 600058
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-15-21-10-13-23(15)12-9-17-7-4-5-11-24(17)20(25)19-14-16-6-2-3-8-18(16)22-19/h2-3,6,8,10,13-14,17,22H,4-5,7,9,11-12H2,1H3
• InChIKey: JFNLRTLWBPRXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.324402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2772158
• LogD (pH = 7.4): 2.0451372
• Log P: 2.290086
• Molar Refractivity: 98.9526 cm^3
• Polarizability: 38.71712 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.9
• LOG S: -2.42
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4