4-{4-[2-(1-methylpiperidin-4-yl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 865017
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(=O)CC2CCN(CC2)C)CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: CN1CCC(CC1)CC(=O)N1CCN(CC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H26N4O/c1-21-8-6-16(7-9-21)14-19(24)23-12-10-22(11-13-23)18-4-2-17(15-20)3-5-18/h2-5,16H,6-14H2,1H3
• InChIKey: JRLGSPITZUHWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(1-methylpiperidin-4-yl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 4-{4-[2-(1-methylpiperidin-4-yl)acetyl]piperazin-1-yl}benzonitrile
• Synonyms: 4-{4-[(1-methylpiperidin-4-yl)acetyl]piperazin-1-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3892019
• LogD (pH = 7.4): 0.2923377
• Log P: 1.686627
• Molar Refractivity: 96.8309 cm^3
• Polarizability: 36.67308 Å^3
• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -3.27
• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 3