4-{4-[(3-chloro-4-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 443043
• Molecular Formular: C19H18ClN3O2
• Molecular Mass: 355.81812
• Monoisotopic Mass: 355.10875451
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)OC)Cl)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C19H18ClN3O2/c1-25-18-7-4-15(10-17(18)20)12-22-8-9-23(19(24)13-22)16-5-2-14(11-21)3-6-16/h2-7,10H,8-9,12-13H2,1H3
• InChIKey: JIAGEMHHPXHCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-chloro-4-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 4-{4-[(3-chloro-4-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 4-[4-(3-chloro-4-methoxybenzyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.530949
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7143586
• LogD (pH = 7.4): 2.8204043
• Log P: 2.8219385
• Molar Refractivity: 97.0991 cm^3
• Polarizability: 37.35707 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -4.6
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 4