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

• ChemBase编号: 536334
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1CCN(C2CC3(OCC2)CCOCC3)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H30N2O4/c1-25-19-4-2-17(3-5-19)20(24)23-11-9-22(10-12-23)18-6-13-27-21(16-18)7-14-26-15-8-21/h2-5,18H,6-16H2,1H3
• InChIKey: SKRDITGIYIVAOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5849649
• LogD (pH = 7.4): 0.16871355
• Log P: 0.8068275
• 摩尔折射率: 104.2837 cm^3
• 极化性: 40.35272 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.13
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3