1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 716454
• Molecular Formular: C19H28FN3O
• Molecular Mass: 333.4435232
• Monoisotopic Mass: 333.22164075
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H28FN3O/c1-16-5-4-9-21(15-16)10-8-19(24)23-13-11-22(12-14-23)18-7-3-2-6-17(18)20/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: CUJBWEPOFJDTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• Synonyms: 1-(2-fluorophenyl)-4-[3-(3-methyl-1-piperidinyl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7679845
• LogD (pH = 7.4): 0.43124342
• Log P: 2.6418557
• Molar Refractivity: 95.7663 cm^3
• Polarizability: 36.34091 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.85
• LOG S: -2.7
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4