1-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)-2-phenoxyethan-1-one

• ChemBase编号: 613935
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)COc2ccccc2)CCN(C2CC3(OCC2)CCOCC3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCOC2(C1)CCOCC2)COc1ccccc1
• InChI: InChI=1S/C21H30N2O4/c24-20(17-26-19-4-2-1-3-5-19)23-11-9-22(10-12-23)18-6-13-27-21(16-18)7-14-25-15-8-21/h1-5,18H,6-17H2
• InChIKey: NCGBISNRPGRODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)-2-phenoxyethan-1-one
• IUPAC传统名: 1-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)-2-phenoxyethanone
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(phenoxyacetyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.563078
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7798707
• LogD (pH = 7.4): -0.023772193
• Log P: 0.62722784
• 摩尔折射率: 103.1121 cm^3
• 极化性: 40.569607 Å^3
• 极化表面积: 51.24 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: 3.16
• LOG S: -3.08
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4