2-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide

• ChemBase ID: 564057
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(CC(=O)NCC(C)C)CCC1
• Canonical SMILES: CC(CNC(=O)CN1CCCC(C1)c1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-17(2)13-23-20(26)16-24-11-6-9-19(15-24)21-22-10-12-25(21)14-18-7-4-3-5-8-18/h3-5,7-8,10,12,17,19H,6,9,11,13-16H2,1-2H3,(H,23,26)
• InChIKey: JTTRWCBCAAOQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
• Synonyms: 2-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-N-isobutylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.56522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37145448
• LogD (pH = 7.4): 2.39473
• Log P: 2.707543
• Molar Refractivity: 105.0828 cm^3
• Polarizability: 40.68759 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: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.56
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7