3-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase ID: 711859
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(N2CCN(CC2)CCOCc2ccccc2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)CCOCc1ccccc1
• InChI: InChI=1S/C18H21N5O/c19-14-17-18(21-7-6-20-17)23-10-8-22(9-11-23)12-13-24-15-16-4-2-1-3-5-16/h1-7H,8-13,15H2
• InChIKey: YJGYSAKNFXBRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• Synonyms: 3-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6829513
• LogD (pH = 7.4): 1.9085052
• Log P: 2.006966
• Molar Refractivity: 93.5421 cm^3
• Polarizability: 35.48582 Å^3
• Polar Surface Area: 65.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -2.03
• Polar Surface Area: 65.28 Å^2
• Rotatable Bonds: 6