1-(2,3-difluoro-6-methoxybenzoyl)-4-(2,2-dimethoxyethyl)piperazine

• ChemBase ID: 569378
• Molecular Formular: C16H22F2N2O4
• Molecular Mass: 344.3536864
• Monoisotopic Mass: 344.15476363
• SMILES: c1(C(=O)N2CCN(CC(OC)OC)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COC(CN1CCN(CC1)C(=O)c1c(OC)ccc(c1F)F)OC
• InChI: InChI=1S/C16H22F2N2O4/c1-22-12-5-4-11(17)15(18)14(12)16(21)20-8-6-19(7-9-20)10-13(23-2)24-3/h4-5,13H,6-10H2,1-3H3
• InChIKey: CFPYFYLDNYXMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2,2-dimethoxyethyl)piperazine
• IUPAC Traditional name: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2,2-dimethoxyethyl)piperazine
• Synonyms: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2,2-dimethoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7846441
• LogD (pH = 7.4): 1.4569888
• Log P: 1.4780174
• Molar Refractivity: 84.7005 cm^3
• Polarizability: 32.1081 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.5
• LOG S: -2.14
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6