1-cyclohexyl-4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-2-one

• ChemBase ID: 701387
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: CN(C(C(=O)N1CCN(C(=O)C1)C1CCCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN3O2/c1-22(2)19(15-7-6-8-16(21)13-15)20(26)23-11-12-24(18(25)14-23)17-9-4-3-5-10-17/h6-8,13,17,19H,3-5,9-12,14H2,1-2H3
• InChIKey: KHSZJRSFSNEVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-2-one
• Synonyms: 1-cyclohexyl-4-[(dimethylamino)(3-fluorophenyl)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.427776
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95322794
• LogD (pH = 7.4): 2.0623143
• Log P: 2.133832
• Molar Refractivity: 99.008 cm^3
• Polarizability: 38.261246 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -4.43
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4