3-(2-fluorophenyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 817156
• Molecular Formular: C19H21FN2O
• Molecular Mass: 312.3812432
• Monoisotopic Mass: 312.16379152
• SMILES: N1(C(=O)CCc2c(F)cccc2)CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCc1ccccc1F
• InChI: InChI=1S/C19H21FN2O/c20-18-4-2-1-3-17(18)5-6-19(23)22-13-9-16(10-14-22)15-7-11-21-12-8-15/h1-4,7-8,11-12,16H,5-6,9-10,13-14H2
• InChIKey: WRLQQACPWPGORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-fluorophenyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one
• Synonyms: 4-{1-[3-(2-fluorophenyl)propanoyl]-4-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7770495
• LogD (pH = 7.4): 2.890475
• Log P: 2.892191
• Molar Refractivity: 88.4273 cm^3
• Polarizability: 33.881912 Å^3
• Polar Surface Area: 33.2 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: 3.05
• LOG S: -2.78
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4