4-(1-butyl-1H-imidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carboxamide

• ChemBase ID: 452479
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCC)CC1)Nc1c(ccc(c1)C)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C21H30N4O/c1-4-5-11-24-14-10-22-20(24)18-8-12-25(13-9-18)21(26)23-19-15-16(2)6-7-17(19)3/h6-7,10,14-15,18H,4-5,8-9,11-13H2,1-3H3,(H,23,26)
• InChIKey: FDZGPVBIEKYMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carboxamide
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-N-(2,5-dimethylphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.605041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4920444
• LogD (pH = 7.4): 4.142818
• Log P: 4.1734776
• Molar Refractivity: 107.4355 cm^3
• Polarizability: 40.203 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: 3.56
• LOG S: -4.83
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5