1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 863822
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(CN(C(=O)CCc2ccncc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-21(2)16-23(20(25)9-8-17-10-12-22-13-11-17)14-15-24(21)18-6-4-5-7-19(18)26-3/h4-7,10-13H,8-9,14-16H2,1-3H3
• InChIKey: SOBLYTCKAUBRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6392157
• LogD (pH = 7.4): 2.754276
• Log P: 2.75602
• Molar Refractivity: 103.4941 cm^3
• Polarizability: 39.734722 Å^3
• Polar Surface Area: 45.67 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: 2.71
• LOG S: -2.79
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5