N-(3-cyanophenyl)-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

• ChemBase ID: 332083
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(C2CN(C(=O)Nc3cc(C#N)ccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H28N6O/c1-25(2)10-5-12-26-13-9-23-20(26)18-7-4-11-27(16-18)21(28)24-19-8-3-6-17(14-19)15-22/h3,6,8-9,13-14,18H,4-5,7,10-12,16H2,1-2H3,(H,24,28)
• InChIKey: QQBBRZSZPRWPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-cyanophenyl)-3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carboxamide
• Synonyms: N-(3-cyanophenyl)-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.056131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1699252
• LogD (pH = 7.4): -0.35650218
• Log P: 1.9133437
• Molar Refractivity: 111.9316 cm^3
• Polarizability: 41.871395 Å^3
• Polar Surface Area: 77.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.59
• Polar Surface Area: 77.19 Å^2
• Rotatable Bonds: 6