3-amino-1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 696049
• Molecular Formular: C18H27FN4O
• Molecular Mass: 334.4315832
• Monoisotopic Mass: 334.21688972
• SMILES: N1(C(=O)CCN)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: NCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H27FN4O/c19-16-5-1-2-6-17(16)22-12-10-21(11-13-22)15-4-3-9-23(14-15)18(24)7-8-20/h1-2,5-6,15H,3-4,7-14,20H2
• InChIKey: WSBGNTYADNLTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-amino-1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: (3-{3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-3-oxopropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5184348
• LogD (pH = 7.4): -0.8197837
• Log P: 1.0950974
• Molar Refractivity: 94.3137 cm^3
• Polarizability: 36.030647 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -2.89
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 4