3-({[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 437716
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c22-16(12-21-13-17(23)24-19-21)18-15-7-4-9-20(11-15)10-8-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H-,18,19,22,23)
• InChIKey: HDEWFGZIOXBQMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7424011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9225768
• LogD (pH = 7.4): -1.9579214
• Log P: -1.9221016
• 摩尔折射率: 120.9978 cm^3
• 极化性: 34.160606 Å^3
• 极化表面积: 85.31 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: 1
• Log P: 1.51
• LOG S: -2.91
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 7