9-[4-(4-methylpyridin-2-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane

• ChemBase编号: 575686
• 分子式: C20H32N4
• 平均质量: 328.49488
• 单一同位素质量: 328.26269704
• SMILES: N1(c2nccc(c2)C)CCN(C2CCC3(CC2)CCNCC3)CC1
• Canonical SMILES: Cc1ccnc(c1)N1CCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H32N4/c1-17-4-9-22-19(16-17)24-14-12-23(13-15-24)18-2-5-20(6-3-18)7-10-21-11-8-20/h4,9,16,18,21H,2-3,5-8,10-15H2,1H3
• InChIKey: UFEIZFAINOTQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(4-methylpyridin-2-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane
• IUPAC传统名: 9-[4-(4-methylpyridin-2-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane
• 别名: 9-[4-(4-methylpyridin-2-yl)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): -3.68873
• LogD (pH = 7.4): -0.98480886
• Log P: 3.0650082
• 摩尔折射率: 101.0026 cm^3
• 极化性: 39.00183 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.17
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 2