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

• ChemBase编号: 594071
• 分子式: C20H28N4O5
• 平均质量: 404.46012
• 单一同位素质量: 404.20597002
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)C[n+]2noc(c2)[O-])C)ccc1OC
• InChI: InChI=1S/C20H28N4O5/c1-22(10-8-15-6-7-17(27-2)18(11-15)28-3)16-5-4-9-23(12-16)19(25)13-24-14-20(26)29-21-24/h6-7,11,14,16H,4-5,8-10,12-13H2,1-3H3
• InChIKey: CPCAIHLYJFCVSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7442484
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0139084
• LogD (pH = 7.4): -2.0250554
• Log P: -2.013765
• 摩尔折射率: 138.8209 cm^3
• 极化性: 41.077545 Å^3
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.46
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 7