1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 379643
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(n(c(cn1)CN1CC(C(=O)N)CCC1)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C21H30N4O3S/c1-2-29(27,28)21-23-14-19(16-24-12-7-11-18(15-24)20(22)26)25(21)13-6-10-17-8-4-3-5-9-17/h3-5,8-9,14,18H,2,6-7,10-13,15-16H2,1H3,(H2,22,26)
• InChIKey: AMBCGSYHOPZGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4135542
• LogD (pH = 7.4): 1.8437046
• Log P: 1.853184
• Molar Refractivity: 114.4909 cm^3
• Polarizability: 44.848183 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.25
• LOG S: -1.72
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 8