1-(2,2-dimethylpent-4-en-1-yl)-4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine

• ChemBase ID: 540558
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: c1(C(=O)N2CCCC2)c(N2CCN(CC(CC=C)(C)C)CC2)nccc1
• Canonical SMILES: C=CCC(CN1CCN(CC1)c1ncccc1C(=O)N1CCCC1)(C)C
• InChI: InChI=1S/C21H32N4O/c1-4-9-21(2,3)17-23-13-15-24(16-14-23)19-18(8-7-10-22-19)20(26)25-11-5-6-12-25/h4,7-8,10H,1,5-6,9,11-17H2,2-3H3
• InChIKey: NSNYLZFBZUOLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpent-4-en-1-yl)-4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-(2,2-dimethylpent-4-en-1-yl)-4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• Synonyms: 1-(2,2-dimethylpent-4-en-1-yl)-4-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4940671
• LogD (pH = 7.4): 2.2754483
• Log P: 3.2164376
• Molar Refractivity: 108.4945 cm^3
• Polarizability: 40.857094 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.94
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6