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

• ChemBase编号: 499173
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C19H25FN4O3/c1-22(18(25)13-24-14-19(26)27-21-24)12-15-6-9-23(10-7-15)11-8-16-4-2-3-5-17(16)20/h2-5,14-15H,6-13H2,1H3
• InChIKey: LFUIBCOKVIAKJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7522202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5528533
• LogD (pH = 7.4): -1.5778382
• Log P: -1.5525234
• 摩尔折射率: 131.1497 cm^3
• 极化性: 37.550674 Å^3
• 极化表面积: 76.52 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: 0
• Log P: 1.54
• LOG S: -3.26
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 8