1-(3-{5-[(2E)-pent-2-en-2-yl]-4-phenyl-1H-imidazol-1-yl}propyl)piperidine-4-carboxamide

• ChemBase ID: 370723
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: n1c(c(n(c1)CCCN1CCC(C(=O)N)CC1)/C(=C/CC)/C)c1ccccc1
• Canonical SMILES: CC/C=C(/c1n(CCCN2CCC(CC2)C(=O)N)cnc1c1ccccc1)\C
• InChI: InChI=1S/C23H32N4O/c1-3-8-18(2)22-21(19-9-5-4-6-10-19)25-17-27(22)14-7-13-26-15-11-20(12-16-26)23(24)28/h4-6,8-10,17,20H,3,7,11-16H2,1-2H3,(H2,24,28)/b18-8+
• InChIKey: YWLUNKUKATVYEX-QGMBQPNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-[(2E)-pent-2-en-2-yl]-4-phenyl-1H-imidazol-1-yl}propyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-{5-[(2E)-pent-2-en-2-yl]-4-phenylimidazol-1-yl}propyl)piperidine-4-carboxamide
• Synonyms: 1-(3-{5-[(1E)-1-methylbut-1-en-1-yl]-4-phenyl-1H-imidazol-1-yl}propyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.387869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3416744
• LogD (pH = 7.4): 1.1391718
• Log P: 3.2436013
• Molar Refractivity: 115.8826 cm^3
• Polarizability: 45.68434 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -5.3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 8