N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-imidazole-2-carboxamide

• ChemBase ID: 565580
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)c1ncc[nH]1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1ncc[nH]1)CC1CCCO1
• InChI: InChI=1S/C22H29FN4O2/c23-20-6-2-1-4-18(20)15-26-11-7-17(8-12-26)14-27(16-19-5-3-13-29-19)22(28)21-24-9-10-25-21/h1-2,4,6,9-10,17,19H,3,5,7-8,11-16H2,(H,24,25)
• InChIKey: KYKHOGBSDIKKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-imidazole-2-carboxamide
• Synonyms: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.55
• Polar Surface Area: 61.46 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.828151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18856785
• LogD (pH = 7.4): 1.5787017
• Log P: 2.2003884
• Molar Refractivity: 110.7146 cm^3
• Polarizability: 42.11244 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7