3-(2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 794969
• 分子式: C21H27N5O5
• 平均质量: 429.46958
• 单一同位素质量: 429.20121899
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C21H27N5O5/c27-20(13-26-14-21(28)31-22-26)25-5-1-2-17(12-25)24-8-6-23(7-9-24)11-16-3-4-18-19(10-16)30-15-29-18/h3-4,10,14,17H,1-2,5-9,11-13,15H2
• InChIKey: LXTMUTRDVRVJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7412596
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.5183787
• LogD (pH = 7.4): -2.613258
• Log P: -2.5178924
• 摩尔折射率: 142.9565 cm^3
• 极化性: 43.077015 Å^3
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.34
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 6