1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-phenoxypropan-1-one

• ChemBase ID: 493646
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCOc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCOc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-16-14-18(15-17(2)21-16)22-9-11-23(12-10-22)20(24)8-13-25-19-6-4-3-5-7-19/h3-7,14-15H,8-13H2,1-2H3
• InChIKey: RPXZZIAATIZKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-phenoxypropan-1-one
• Synonyms: 1-(2,6-dimethyl-4-pyridinyl)-4-(3-phenoxypropanoyl)piperazine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.042884264
• LogD (pH = 7.4): 0.34221405
• Log P: 1.9542878
• Molar Refractivity: 98.4955 cm^3
• Polarizability: 37.736244 Å^3
• Polar Surface Area: 45.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -4.05
• Polar Surface Area: 45.67 Å^2