1-{3-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}piperidine-4-carboxamide

• ChemBase ID: 739118
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCCN1CCC(C(=O)N)CC1)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(CCCN2CCC(CC2)C(=O)N)cnc1c1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-2-28-16-25-15-20(28)22-21(18-7-4-3-5-8-18)26-17-29(22)12-6-11-27-13-9-19(10-14-27)23(24)30/h3-5,7-8,15-17,19H,2,6,9-14H2,1H3,(H2,24,30)
• InChIKey: IDMYQFCBFSLWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{3-[5-(3-ethylimidazol-4-yl)-4-phenylimidazol-1-yl]propyl}piperidine-4-carboxamide
• Synonyms: 1-[3-(3'-ethyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)propyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.527342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.443777
• LogD (pH = 7.4): -0.88742626
• Log P: 1.4055414
• Molar Refractivity: 119.2536 cm^3
• Polarizability: 47.99218 Å^3
• Polar Surface Area: 81.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.8
• Polar Surface Area: 81.97 Å^2
• Rotatable Bonds: 8