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

• ChemBase编号: 426230
• 分子式: C19H22F2N4O4
• 平均质量: 408.3991864
• 单一同位素质量: 408.16091164
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C19H22F2N4O4/c20-15-5-3-14(8-16(15)21)9-22-17(26)6-4-13-2-1-7-24(10-13)18(27)11-25-12-19(28)29-23-25/h3,5,8,12-13H,1-2,4,6-7,9-11H2,(H-,22,23,26,28)
• InChIKey: NDGKMBYYROOVRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7642884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7835262
• LogD (pH = 7.4): -2.7835274
• Log P: -2.7883794
• 摩尔折射率: 130.5419 cm^3
• 极化性: 37.167675 Å^3
• 极化表面积: 102.38 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: 0.69
• LOG S: -2.78
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 8