1-(4-benzylpiperazin-1-yl)-3-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 458332
• Molecular Formular: C26H34FN3O
• Molecular Mass: 423.5660632
• Monoisotopic Mass: 423.26859094
• SMILES: N1(C(=O)CCC2CN(Cc3cc(F)ccc3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H34FN3O/c27-25-10-4-8-24(18-25)21-29-13-5-9-23(20-29)11-12-26(31)30-16-14-28(15-17-30)19-22-6-2-1-3-7-22/h1-4,6-8,10,18,23H,5,9,11-17,19-21H2
• InChIKey: MHUJYIJVELJSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}propan-1-one
• Synonyms: 1-benzyl-4-{3-[1-(3-fluorobenzyl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35750192
• LogD (pH = 7.4): 2.8405197
• Log P: 4.053581
• Molar Refractivity: 124.5764 cm^3
• Polarizability: 48.157906 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.61
• LOG S: -3.13
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7