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

• ChemBase ID: 566307
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(C2CN(CC(=O)NCc3ccccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-2-3-13-25-14-11-22-21(25)19-10-7-12-24(16-19)17-20(26)23-15-18-8-5-4-6-9-18/h4-6,8-9,11,14,19H,2-3,7,10,12-13,15-17H2,1H3,(H,23,26)
• InChIKey: BSVAFNFRZLHTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.376409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40798515
• LogD (pH = 7.4): 2.4541934
• Log P: 2.7871387
• Molar Refractivity: 105.2122 cm^3
• Polarizability: 40.685173 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.5
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8