1-(4,6-dimethylpyridine-3-carbonyl)-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 649663
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)c(cc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-16-14-17(2)21-15-19(16)20(24)23-10-8-22(9-11-23)12-13-25-18-6-4-3-5-7-18/h3-7,14-15H,8-13H2,1-2H3
• InChIKey: NDXAFJICUMBURR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyridine-3-carbonyl)-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-(4,6-dimethylpyridine-3-carbonyl)-4-(2-phenoxyethyl)piperazine
• Synonyms: 1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-4-(2-phenoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95746475
• LogD (pH = 7.4): 2.1301103
• Log P: 2.1895266
• Molar Refractivity: 99.0079 cm^3
• Polarizability: 37.910378 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: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.31
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5