3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 865096
• Molecular Formular: C24H30ClFN4O
• Molecular Mass: 444.9726032
• Monoisotopic Mass: 444.2092175
• SMILES: c1(CN2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H30ClFN4O/c25-21-6-3-7-22(26)20(21)18-28-12-4-5-19(17-28)9-10-24(31)30-15-13-29(14-16-30)23-8-1-2-11-27-23/h1-3,6-8,11,19H,4-5,9-10,12-18H2
• InChIKey: KWJKRVMUMICEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-[1-(2-chloro-6-fluorobenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.425915
• LogD (pH = 7.4): 3.8512137
• Log P: 4.201058
• Molar Refractivity: 123.4237 cm^3
• Polarizability: 46.916035 Å^3
• Polar Surface Area: 39.68 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: 3.03
• LOG S: -4.82
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6