1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 569011
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC(c3n(ccn3)CC)CC2)cccc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C22H29N5/c1-4-26-14-11-23-22(26)19-9-12-25(13-10-19)16-20-7-5-6-8-21(20)27-18(3)15-17(2)24-27/h5-8,11,14-15,19H,4,9-10,12-13,16H2,1-3H3
• InChIKey: SRTVFRDJMULMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-(1-ethylimidazol-2-yl)piperidine
• Synonyms: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.68867886
• LogD (pH = 7.4): 1.529684
• Log P: 3.1861734
• Molar Refractivity: 111.5406 cm^3
• Polarizability: 42.734894 Å^3
• Polar Surface Area: 38.88 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: 3.24
• LOG S: -3.61
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5