3-(1-butyl-1H-imidazol-2-yl)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine

• ChemBase ID: 506050
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)c2oc(cc2ccc1)C
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C22H27N3O2/c1-3-4-11-24-13-10-23-21(24)18-8-6-12-25(15-18)22(26)19-9-5-7-17-14-16(2)27-20(17)19/h5,7,9-10,13-14,18H,3-4,6,8,11-12,15H2,1-2H3
• InChIKey: SEBSNZPYBUNJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9399705
• LogD (pH = 7.4): 3.578785
• Log P: 3.6077025
• Molar Refractivity: 106.7286 cm^3
• Polarizability: 41.481335 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -4.54
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5