1-[3-(1H-imidazol-2-yl)benzoyl]-2-(3-methoxyphenyl)piperidine

• ChemBase ID: 593064
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C22H23N3O2/c1-27-19-9-5-6-16(15-19)20-10-2-3-13-25(20)22(26)18-8-4-7-17(14-18)21-23-11-12-24-21/h4-9,11-12,14-15,20H,2-3,10,13H2,1H3,(H,23,24)
• InChIKey: BVJFHXMARHUZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)benzoyl]-2-(3-methoxyphenyl)piperidine
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)benzoyl]-2-(3-methoxyphenyl)piperidine
• Synonyms: 1-[3-(1H-imidazol-2-yl)benzoyl]-2-(3-methoxyphenyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9901783
• LogD (pH = 7.4): 3.6259723
• Log P: 3.6544735
• Molar Refractivity: 115.8742 cm^3
• Polarizability: 40.832478 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.28
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4