2-(5-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase ID: 862223
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(oc(cc1)CN1CC(N(CC(C)C)CC1)CCO)c1c(C#N)cccc1
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C22H29N3O2/c1-17(2)14-25-11-10-24(15-19(25)9-12-26)16-20-7-8-22(27-20)21-6-4-3-5-18(21)13-23/h3-8,17,19,26H,9-12,14-16H2,1-2H3
• InChIKey: OBKPKUMWDAGPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile
• Synonyms: 2-(5-{[3-(2-hydroxyethyl)-4-isobutylpiperazin-1-yl]methyl}-2-furyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15823948
• LogD (pH = 7.4): 1.5237916
• Log P: 2.9192595
• Molar Refractivity: 108.3491 cm^3
• Polarizability: 43.20695 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -2.96
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 7