N-benzyl-3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 623922
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(C2CN(C(=O)NCc3ccccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-3-12-23-14-11-21-19(23)18-10-7-13-24(16-18)20(25)22-15-17-8-5-4-6-9-17/h4-6,8-9,11,14,18H,2-3,7,10,12-13,15-16H2,1H3,(H,22,25)
• InChIKey: JXESTHDNQCVRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-3-(1-butylimidazol-2-yl)piperidine-1-carboxamide
• Synonyms: N-benzyl-3-(1-butyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.341722
• LogD (pH = 7.4): 2.9805303
• Log P: 3.0094469
• Molar Refractivity: 100.2533 cm^3
• Polarizability: 38.525196 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: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -4.27
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6