N-benzyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}acetamide

• ChemBase ID: 385724
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CN(CC(=O)NCc2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1nccn1C(C)C)NCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-16(2)24-12-10-21-20(24)18-9-6-11-23(14-18)15-19(25)22-13-17-7-4-3-5-8-17/h3-5,7-8,10,12,16,18H,6,9,11,13-15H2,1-2H3,(H,22,25)
• InChIKey: OJAPWOTXXIVGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-benzyl-2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]acetamide
• Synonyms: N-benzyl-2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08273185
• LogD (pH = 7.4): 1.9294206
• Log P: 2.2366228
• Molar Refractivity: 100.506 cm^3
• Polarizability: 38.841328 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.79
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6