4-(4-{[4-(2-aminoethyl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase ID: 576885
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(cc1)CCN)c1ccc(C#N)cc1
• Canonical SMILES: NCCc1ccc(cc1)CN1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H22N4O/c21-10-9-16-1-3-18(4-2-16)14-23-11-12-24(20(25)15-23)19-7-5-17(13-22)6-8-19/h1-8H,9-12,14-15,21H2
• InChIKey: NKLOBQNKKGRCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[4-(2-aminoethyl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(4-{[4-(2-aminoethyl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• Synonyms: 4-{4-[4-(2-aminoethyl)benzyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.530949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8788078
• LogD (pH = 7.4): -0.5313384
• Log P: 1.7899947
• Molar Refractivity: 99.0595 cm^3
• Polarizability: 38.091892 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.4
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 5