3-{[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 676398
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C[n+]1noc(c1)[O-])C
• InChI: InChI=1S/C20H28N4O3/c1-15(2)10-16-5-7-17(8-6-16)11-23-9-3-4-18(12-23)21-19(25)13-24-14-20(26)27-22-24/h5-8,14-15,18H,3-4,9-13H2,1-2H3,(H-,21,22,25,26)
• InChIKey: WHGGVJQDEQYHQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7421687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5221602
• LogD (pH = 7.4): -0.5905525
• Log P: -0.5211866
• 摩尔折射率: 135.0346 cm^3
• 极化性: 39.663883 Å^3
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.69
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 7