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

• ChemBase编号: 519203
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCN(CC1)CCc1ccccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-2-4-19(5-3-1)6-10-22-11-13-23(14-12-22)20-7-15-25-21(18-20)8-16-24-17-9-21/h1-5,20H,6-18H2
• InChIKey: LDAWTQBYEBVQIC-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-phenylethyl)piperazine
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(2-phenylethyl)piperazine
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(2-phenylethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3955411
• LogD (pH = 7.4): 0.097506896
• Log P: 1.8965642
• 摩尔折射率: 102.2464 cm^3
• 极化性: 40.1356 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 3.54
• LOG S: -2.93
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4