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

• ChemBase ID: 339037
• Molecular Formular: C25H31FN4O2
• Molecular Mass: 438.5376432
• Monoisotopic Mass: 438.24310447
• SMILES: N1(C(=O)Cc2c(F)cccc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C25H31FN4O2/c26-22-8-2-1-7-21(22)18-25(32)30-13-5-6-20(19-30)10-11-24(31)29-16-14-28(15-17-29)23-9-3-4-12-27-23/h1-4,7-9,12,20H,5-6,10-11,13-19H2
• InChIKey: YCLQYYWQNRZOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.066736
• LogD (pH = 7.4): 2.8918383
• Log P: 2.9337745
• Molar Refractivity: 122.9994 cm^3
• Polarizability: 46.56899 Å^3
• Polar Surface Area: 56.75 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: 2.87
• LOG S: -5.09
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6