1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(3-methoxypropyl)piperidine

• ChemBase ID: 540355
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC(CCC2)CCCOC)ccc1
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H31N3O2/c1-17-13-18(2)25(23-17)16-20-7-4-10-21(14-20)22(26)24-11-5-8-19(15-24)9-6-12-27-3/h4,7,10,13-14,19H,5-6,8-9,11-12,15-16H2,1-3H3
• InChIKey: ADIBEWBTJPIJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-(3-methoxypropyl)piperidine
• Synonyms: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0626588
• LogD (pH = 7.4): 3.065392
• Log P: 3.065427
• Molar Refractivity: 120.6825 cm^3
• Polarizability: 41.380363 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -3.7
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7