1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase ID: 861723
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(cn(nc1)CC)CN1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H29N3O/c1-3-23-16-19(13-21-23)15-22-11-5-7-18(14-22)10-9-17-6-4-8-20(12-17)24-2/h4,6,8,12-13,16,18H,3,5,7,9-11,14-15H2,1-2H3
• InChIKey: IOSCWZWKKZLEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.70840484
• LogD (pH = 7.4): 2.392198
• Log P: 3.7799196
• Molar Refractivity: 110.6265 cm^3
• Polarizability: 38.314873 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.2
• LOG S: -4.01
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5