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

• ChemBase编号: 540558
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpent-4-en-1-yl)-4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-(2,2-dimethylpent-4-en-1-yl)-4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• 别名: 1-(2,2-dimethylpent-4-en-1-yl)-4-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4940671
• LogD (pH = 7.4): 2.2754483
• Log P: 3.2164376
• 摩尔折射率: 108.4945 cm^3
• 极化性: 40.857094 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6