1-(3-chloro-4-fluorophenyl)-4-(oxolane-3-carbonyl)piperazine

• ChemBase ID: 757137
• Molecular Formular: C15H18ClFN2O2
• Molecular Mass: 312.7670232
• Monoisotopic Mass: 312.10408373
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)F)Cl)CC1)C1COCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)F)C1COCC1
• InChI: InChI=1S/C15H18ClFN2O2/c16-13-9-12(1-2-14(13)17)18-4-6-19(7-5-18)15(20)11-3-8-21-10-11/h1-2,9,11H,3-8,10H2
• InChIKey: PXCPWEGWNAPWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)-4-(oxolane-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)-4-(oxolane-3-carbonyl)piperazine
• Synonyms: 1-(3-chloro-4-fluorophenyl)-4-(tetrahydrofuran-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0343735
• LogD (pH = 7.4): 2.0343945
• Log P: 2.0343947
• Molar Refractivity: 79.8248 cm^3
• Polarizability: 30.134623 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.85
• LOG S: -3.06
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2