2-[4-(3-cyclopentylpropyl)piperazin-1-yl]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 463557
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(nc(N2CCN(CC2)CCCC2CCCC2)cnc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCN(CC1)CCCC1CCCC1)N1CCCC1
• InChI: InChI=1S/C21H33N5O/c27-21(26-10-3-4-11-26)19-16-22-17-20(23-19)25-14-12-24(13-15-25)9-5-8-18-6-1-2-7-18/h16-18H,1-15H2
• InChIKey: LPPBDFZSIVHSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyclopentylpropyl)piperazin-1-yl]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[4-(3-cyclopentylpropyl)piperazin-1-yl]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[4-(3-cyclopentylpropyl)piperazin-1-yl]-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28692237
• LogD (pH = 7.4): 2.0370998
• Log P: 2.6580603
• 摩尔折射率: 109.0002 cm^3
• 极化性: 41.32158 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6