3-(2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 469196
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H22N4O5/c1-24-14-6-5-12(8-15(14)25-2)18-13-4-3-7-20(9-13)16(22)10-21-11-17(23)26-19-21/h5-6,8,11,13,18H,3-4,7,9-10H2,1-2H3
• InChIKey: CDPCGXCWDRECQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.2643876
• LogD (pH = 7.4): -3.4326777
• Log P: -1.826045
• 摩尔折射率: 125.717 cm^3
• 极化性: 35.29784 Å^3
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: -2.7845485
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 0.87
• LOG S: -2.6
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7