4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 319789
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)CN(Cc2c(cc3c(c2)CCC3)OC)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C22H23N3O2/c1-27-21-12-18-4-2-3-17(18)11-19(21)14-24-9-10-25(22(26)15-24)20-7-5-16(13-23)6-8-20/h5-8,11-12H,2-4,9-10,14-15H2,1H3
• InChIKey: HAQSRSBXHZAQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 4-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.530901
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8717937
• LogD (pH = 7.4): 3.218751
• Log P: 3.2255793
• Molar Refractivity: 105.1755 cm^3
• Polarizability: 40.10712 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: 3.55
• LOG S: -5.13
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 4