3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase ID: 491250
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24FN3O2/c1-26-18-7-6-15(11-17(18)21)20(25)24-9-2-3-16(13-24)19-22-8-10-23(19)12-14-4-5-14/h6-8,10-11,14,16H,2-5,9,12-13H2,1H3
• InChIKey: WGPRNSYUSPDXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-fluoro-4-methoxybenzoyl)piperidine
• IUPAC Traditional name: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3-fluoro-4-methoxybenzoyl)piperidine
• Synonyms: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-fluoro-4-methoxybenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 36.807846 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0240893
• LogD (pH = 7.4): 2.6619432
• Log P: 2.6907265
• Molar Refractivity: 97.4858 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.73