(1s,4s)-4-hydroxy-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}cyclohexane-1-carboxamide

• ChemBase ID: 657228
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: c1(n(ccn1)CCCNC(=O)[C@@H]1CC[C@@H](CC1)O)C(C)C
• Canonical SMILES: CC(c1nccn1CCCNC(=O)[C@@H]1CC[C@@H](CC1)O)C
• InChI: InChI=1S/C16H27N3O2/c1-12(2)15-17-9-11-19(15)10-3-8-18-16(21)13-4-6-14(20)7-5-13/h9,11-14,20H,3-8,10H2,1-2H3,(H,18,21)/t13-,14+
• InChIKey: LGAJLUIOMOGOPM-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-hydroxy-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: (1s,4s)-4-hydroxy-N-[3-(2-isopropylimidazol-1-yl)propyl]cyclohexane-1-carboxamide
• Synonyms: cis-4-hydroxy-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.856837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28217044
• LogD (pH = 7.4): 1.095474
• Log P: 1.253645
• Molar Refractivity: 82.6823 cm^3
• Polarizability: 32.108295 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.36
• LOG S: -1.65
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6