2-(1H-imidazol-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide

• ChemBase ID: 601975
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1cn(cc1)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cn1cncc1)C
• InChI: InChI=1S/C21H30N4O/c1-17(2)12-18-5-7-19(8-6-18)13-24-10-3-4-20(14-24)23-21(26)15-25-11-9-22-16-25/h5-9,11,16-17,20H,3-4,10,12-15H2,1-2H3,(H,23,26)
• InChIKey: XJJHPQMHSQKZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC Traditional name: 2-(imidazol-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• Synonyms: 2-(1H-imidazol-1-yl)-N-[1-(4-isobutylbenzyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17733152
• LogD (pH = 7.4): 2.0568109
• Log P: 2.8714287
• Molar Refractivity: 105.3477 cm^3
• Polarizability: 40.766113 Å^3
• Polar Surface Area: 50.16 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: 3.78
• LOG S: -3.54
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6