1-[(3-fluorophenyl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine

• ChemBase ID: 851106
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccccc1C1CCNC1
• InChI: InChI=1S/C22H26FN3O/c23-19-5-3-4-17(14-19)16-25-10-12-26(13-11-25)22(27)21-7-2-1-6-20(21)18-8-9-24-15-18/h1-7,14,18,24H,8-13,15-16H2
• InChIKey: VKFHLHJEJVCVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-[2-(3-pyrrolidinyl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.289753
• LogD (pH = 7.4): -0.17265612
• Log P: 2.7239828
• Molar Refractivity: 106.5519 cm^3
• Polarizability: 40.49054 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -3.07
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4