1-[(3-chlorophenyl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperazine

• ChemBase ID: 691976
• Molecular Formular: C20H22ClN5
• Molecular Mass: 367.87518
• Monoisotopic Mass: 367.15637341
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C20H22ClN5/c21-19-3-1-2-17(12-19)14-24-8-10-26(11-9-24)20-5-4-18(13-23-20)15-25-7-6-22-16-25/h1-7,12-13,16H,8-11,14-15H2
• InChIKey: HPLNQFUQLUGTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperazine
• Synonyms: 1-(3-chlorobenzyl)-4-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2931721
• LogD (pH = 7.4): 3.262693
• Log P: 3.4633913
• Molar Refractivity: 106.5748 cm^3
• Polarizability: 40.194733 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -2.77
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5