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

• ChemBase编号: 495086
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(c2c(C)cccc2)CCN(C2CC3(OCC2)CCOCC3)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H30N2O2/c1-17-4-2-3-5-19(17)22-11-9-21(10-12-22)18-6-13-24-20(16-18)7-14-23-15-8-20/h2-5,18H,6-16H2,1H3
• InChIKey: IXUGGDFYNTUPML-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-methylphenyl)piperazine
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86929125
• LogD (pH = 7.4): 0.7607257
• Log P: 2.2879715
• 摩尔折射率: 98.4185 cm^3
• 极化性: 37.90032 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 4.46
• LOG S: -3.43
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 2