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

• ChemBase ID: 671564
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(C2CN(C(=O)Nc3cc(C#N)ccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C20H25N5O/c1-2-3-10-24-12-9-22-19(24)17-7-5-11-25(15-17)20(26)23-18-8-4-6-16(13-18)14-21/h4,6,8-9,12-13,17H,2-3,5,7,10-11,15H2,1H3,(H,23,26)
• InChIKey: XCRHMMUGPIQUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.055955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4909134
• LogD (pH = 7.4): 3.129721
• Log P: 3.1586385
• Molar Refractivity: 102.9207 cm^3
• Polarizability: 38.50293 Å^3
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.42
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 5