1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 666577
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1c(noc1CN1CCN(C2Cc3c(CC2)cccc3)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc2c(c1)CC(CC2)N1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O3/c1-2-4-18-13-20(7-5-17(18)3-1)28-11-9-27(10-12-28)15-23-25-24(26-31-23)19-6-8-21-22(14-19)30-16-29-21/h1-4,6,8,14,20H,5,7,9-13,15-16H2
• InChIKey: HXMJMUSQQIQLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5214684
• LogD (pH = 7.4): 3.3128316
• Log P: 4.2747607
• 摩尔折射率: 128.7203 cm^3
• 极化性: 45.783737 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 3.89
• LOG S: -2.28
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4