1-[2-(4-fluorophenyl)morpholin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 487107
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H24FN5O2/c21-17-4-2-16(3-5-17)18-14-26(12-13-28-18)19(27)15-24-8-10-25(11-9-24)20-22-6-1-7-23-20/h1-7,18H,8-15H2
• InChIKey: KFLAQPJYAZKUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)morpholin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)morpholin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-(4-fluorophenyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.89876443
• LogD (pH = 7.4): 1.4939339
• Log P: 1.5105194
• Molar Refractivity: 104.4209 cm^3
• Polarizability: 39.350212 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.01
• LOG S: -4.58
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4