1-[(3-chlorophenyl)methyl]-4-(pyridin-4-yl)piperazine

• ChemBase ID: 658161
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: N1(c2ccncc2)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C16H18ClN3/c17-15-3-1-2-14(12-15)13-19-8-10-20(11-9-19)16-4-6-18-7-5-16/h1-7,12H,8-11,13H2
• InChIKey: HWNYDUNJXGBYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-4-(pyridin-4-yl)piperazine
• Synonyms: 1-(3-chlorobenzyl)-4-(4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5941815
• LogD (pH = 7.4): 2.071225
• Log P: 3.0392547
• Molar Refractivity: 83.7972 cm^3
• Polarizability: 32.02446 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -2.78
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3