1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[2-(pyridin-2-yl)ethyl]piperazine

• ChemBase编号: 573012
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCN(CCc2ncccc2)CC1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C20H31N3O2/c1-2-8-21-18(3-1)4-9-22-10-12-23(13-11-22)19-5-14-25-20(17-19)6-15-24-16-7-20/h1-3,8,19H,4-7,9-17H2
• InChIKey: CPXHJDLHAXAWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[2-(pyridin-2-yl)ethyl]piperazine
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[2-(pyridin-2-yl)ethyl]piperazine
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(2-pyridin-2-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5629392
• LogD (pH = 7.4): -0.99376196
• Log P: 0.70871526
• 摩尔折射率: 99.5117 cm^3
• 极化性: 39.227573 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -0.51
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4