2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 625936
• Molecular Formular: C20H20ClN3O3
• Molecular Mass: 385.8441
• Monoisotopic Mass: 385.1193192
• SMILES: N1(C(=O)CN(Cc2c(c(cc(c2)Cl)OC)OC)CC1)c1c(C#N)cccc1
• Canonical SMILES: COc1c(CN2CCN(C(=O)C2)c2ccccc2C#N)cc(cc1OC)Cl
• InChI: InChI=1S/C20H20ClN3O3/c1-26-18-10-16(21)9-15(20(18)27-2)12-23-7-8-24(19(25)13-23)17-6-4-3-5-14(17)11-22/h3-6,9-10H,7-8,12-13H2,1-2H3
• InChIKey: NZXACIWNTUXYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-[4-(5-chloro-2,3-dimethoxybenzyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.500317
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6303034
• LogD (pH = 7.4): 2.6638227
• Log P: 2.6642673
• Molar Refractivity: 103.5623 cm^3
• Polarizability: 39.86958 Å^3
• Polar Surface Area: 65.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -4.77
• Polar Surface Area: 65.8 Å^2
• Rotatable Bonds: 5