3-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 560149
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C18H23N3O4/c1-24-16-6-2-4-14(10-16)7-8-15-5-3-9-20(11-15)17(22)12-21-13-18(23)25-19-21/h2,4,6,10,13,15H,3,5,7-9,11-12H2,1H3
• InChIKey: XVTJYZWOFZFXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7449265
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9137622
• LogD (pH = 7.4): -1.9137632
• Log P: -1.8957535
• 摩尔折射率: 123.6704 cm^3
• 极化性: 35.172592 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.51
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 6