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

• ChemBase ID: 465103
• Molecular Formular: C18H30N4O3S
• Molecular Mass: 382.5208
• Monoisotopic Mass: 382.20386184
• SMILES: c1(n(c(cn1)CN1CC(C(=O)N)CCC1)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C18H30N4O3S/c1-26(24,25)18-20-10-16(22(18)11-14-6-3-2-4-7-14)13-21-9-5-8-15(12-21)17(19)23/h10,14-15H,2-9,11-13H2,1H3,(H2,19,23)
• InChIKey: SYKRPPLFKLULEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57488376
• LogD (pH = 7.4): 0.99174714
• Log P: 1.0007671
• Molar Refractivity: 101.6017 cm^3
• Polarizability: 40.14969 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -0.84
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 5