1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 623283
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: N1(C(=O)Cn2cncc2)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)Cn1cncc1
• InChI: InChI=1S/C16H19ClN4O/c17-15-3-1-14(2-4-15)11-19-7-9-21(10-8-19)16(22)12-20-6-5-18-13-20/h1-6,13H,7-12H2
• InChIKey: SQQVNLMYYNDASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(imidazol-1-yl)ethanone
• Synonyms: 1-(4-chlorobenzyl)-4-(1H-imidazol-1-ylacetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18621247
• LogD (pH = 7.4): 1.2938509
• Log P: 1.3724821
• Molar Refractivity: 87.0772 cm^3
• Polarizability: 33.50037 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.46
• LOG S: -2.77
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4