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

• ChemBase编号: 346317
• 分子式: C20H25F3N4O3
• 平均质量: 426.4327096
• 单一同位素质量: 426.18787534
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C20H25F3N4O3/c1-25(18(28)13-27-14-19(29)30-24-27)12-16-6-9-26(10-7-16)8-5-15-3-2-4-17(11-15)20(21,22)23/h2-4,11,14,16H,5-10,12-13H2,1H3
• InChIKey: UAKKTUQOWISFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)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): -0.8175047
• LogD (pH = 7.4): -0.82751566
• Log P: -0.81737614
• 摩尔折射率: 136.907 cm^3
• 极化性: 39.003063 Å^3
• 极化表面积: 76.52 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: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.51
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 8