3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 478131
• Molecular Formular: C21H26FN3O3
• Molecular Mass: 387.4478432
• Monoisotopic Mass: 387.19581993
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C21H26FN3O3/c1-3-19-23-9-12-24(19)11-8-20(26)25-10-4-5-16(14-25)21(27)15-6-7-18(28-2)17(22)13-15/h6-7,9,12-13,16H,3-5,8,10-11,14H2,1-2H3
• InChIKey: IVIINPZEYRZKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354416
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2317908
• LogD (pH = 7.4): 2.0288057
• Log P: 2.225746
• Molar Refractivity: 104.1013 cm^3
• Polarizability: 39.664272 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -3.56
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5