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

• ChemBase ID: 314346
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(C2CN(C(=O)Nc3c(C)cccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-3-4-12-23-14-11-21-19(23)17-9-7-13-24(15-17)20(25)22-18-10-6-5-8-16(18)2/h5-6,8,10-11,14,17H,3-4,7,9,12-13,15H2,1-2H3,(H,22,25)
• InChIKey: QVTBZXXLMRMQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.604794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1482387
• LogD (pH = 7.4): 3.7870467
• Log P: 3.8159635
• Molar Refractivity: 102.2403 cm^3
• Polarizability: 38.438263 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -4.37
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5