N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide

• ChemBase ID: 449643
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(nc(c[nH]1)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1[nH]cc(n1)C)CC(C)C
• InChI: InChI=1S/C23H34N4O2/c1-17(2)14-27(23(28)22-24-13-18(3)25-22)15-19-9-11-26(12-10-19)16-20-7-5-6-8-21(20)29-4/h5-8,13,17,19H,9-12,14-16H2,1-4H3,(H,24,25)
• InChIKey: MPBPEBFNDRFTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-4-methyl-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.243188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16468416
• LogD (pH = 7.4): 1.931159
• Log P: 2.960195
• Molar Refractivity: 117.0424 cm^3
• Polarizability: 44.915447 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -5.02
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8