3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 656288
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCn2c(ncc2)CC)CCCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H24FN5O/c1-2-18-22-9-12-25(18)11-8-19(27)26-10-4-3-5-17(26)20-23-15-7-6-14(21)13-16(15)24-20/h6-7,9,12-13,17H,2-5,8,10-11H2,1H3,(H,23,24)
• InChIKey: PCQJMNUGZRCKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-piperidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4431983
• LogD (pH = 7.4): 2.3478296
• Log P: 2.54638
• Molar Refractivity: 100.3305 cm^3
• Polarizability: 39.52112 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.85
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5