1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 854888
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)C(Cn2nccc2)C)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C20H28N4O2/c1-16(14-23-11-5-10-21-23)19(25)22-12-13-24(20(2,3)15-22)17-6-8-18(26-4)9-7-17/h5-11,16H,12-15H2,1-4H3
• InChIKey: XPVYVLQDBMDHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5632734
• LogD (pH = 7.4): 2.5770397
• Log P: 2.5772178
• Molar Refractivity: 114.0043 cm^3
• Polarizability: 39.282143 Å^3
• Polar Surface Area: 50.6 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: 2.37
• LOG S: -3.82
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5