2-(2-{1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 777225
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](C2CCCCC2)O)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C18H28N4O3/c19-15(23)12-22-11-8-20-17(22)14-6-9-21(10-7-14)18(25)16(24)13-4-2-1-3-5-13/h8,11,13-14,16,24H,1-7,9-10,12H2,(H2,19,23)/t16-/m1/s1
• InChIKey: AVYYVBBAKGMMEO-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.928911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5485253
• LogD (pH = 7.4): 0.06894796
• Log P: 0.095068954
• Molar Refractivity: 93.447 cm^3
• Polarizability: 36.38175 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -3.2
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 5