9-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-3-azaspiro[5.5]undecane

• ChemBase编号: 712198
• 分子式: C21H34N4
• 平均质量: 342.52146
• 单一同位素质量: 342.27834711
• SMILES: N1(C2CCC3(CC2)CCNCC3)CCN(CC1)CCc1ccncc1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C21H34N4/c1-6-21(8-12-23-13-9-21)7-2-20(1)25-17-15-24(16-18-25)14-5-19-3-10-22-11-4-19/h3-4,10-11,20,23H,1-2,5-9,12-18H2
• InChIKey: ZEBFYPPTCYFMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-3-azaspiro[5.5]undecane
• IUPAC传统名: 9-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-3-azaspiro[5.5]undecane
• 别名: 9-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7063932
• LogD (pH = 7.4): -2.469063
• Log P: 2.0791435
• 摩尔折射率: 104.517 cm^3
• 极化性: 41.244347 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -0.7
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4