1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 668959
• Molecular Formular: C25H24FN3O2
• Molecular Mass: 417.4753632
• Monoisotopic Mass: 417.18525524
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C25H24FN3O2/c26-23-15-19(8-10-22(23)18-5-2-1-3-6-18)25(31)20-7-4-14-29(17-20)24(30)11-9-21-16-27-12-13-28-21/h1-3,5-6,8,10,12-13,15-16,20H,4,7,9,11,14,17H2
• InChIKey: IHZHWHDXRZNETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.907728
• Molar Refractivity: 116.2422 cm^3
• Polarizability: 45.831512 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.222633
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9077232
• LogD (pH = 7.4): 2.9077277

供应商提供(Chembridge)

• Log P: 3.07
• LOG S: -4.95
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0