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

• ChemBase ID: 432258
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-2-24-27-15-18-28(24)17-14-25(30)29-16-6-7-21(19-29)26(31)20-10-12-23(13-11-20)32-22-8-4-3-5-9-22/h3-5,8-13,15,18,21H,2,6-7,14,16-17,19H2,1H3
• InChIKey: KRZNFDCOLWYTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.502447
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7470474
• LogD (pH = 7.4): 3.5440624
• Log P: 3.7410023
• Molar Refractivity: 123.6625 cm^3
• Polarizability: 47.773163 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.58
• LOG S: -4.97
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7