1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 549596
• Molecular Formular: C26H25FN2O2
• Molecular Mass: 416.4873032
• Monoisotopic Mass: 416.19000627
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C26H25FN2O2/c27-24-17-21(9-10-23(24)20-5-2-1-3-6-20)26(31)22-7-4-16-29(18-22)25(30)11-8-19-12-14-28-15-13-19/h1-3,5-6,9-10,12-15,17,22H,4,7-8,11,16,18H2
• InChIKey: SLCJRNHJCOGJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: (2-fluoro-4-biphenylyl){1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.222633
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1349187
• LogD (pH = 7.4): 4.2497435
• Log P: 4.2514844
• Molar Refractivity: 118.8229 cm^3
• Polarizability: 46.7333 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.02
• LOG S: -5.56
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6