1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 414347
• 分子式: C17H32N6
• 平均质量: 320.47618
• 单一同位素质量: 320.26884505
• SMILES: n1cnn(c1)CCN1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCN(CC1)CCn1cncn1)C
• InChI: InChI=1S/C17H32N6/c1-17(2,13-21-5-3-4-6-21)14-22-9-7-20(8-10-22)11-12-23-16-18-15-19-23/h15-16H,3-14H2,1-2H3
• InChIKey: RARULSVSOMCISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.423215
• LogD (pH = 7.4): -1.8799095
• Log P: 1.0364273
• 摩尔折射率: 107.3895 cm^3
• 极化性: 36.92081 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -0.86
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7