3-[2-(3-{[3-(3-methylphenyl)phenyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 864630
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C[n+]1noc(c1)[O-])Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H24N4O4/c1-16-5-2-6-17(11-16)18-7-3-9-20(12-18)24-23(30)19-8-4-10-26(13-19)21(28)14-27-15-22(29)31-25-27/h2-3,5-7,9,11-12,15,19H,4,8,10,13-14H2,1H3,(H-,24,25,29,30)
• InChIKey: UMWNCXGXJJEBMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.665667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1704044
• LogD (pH = 7.4): -1.1704056
• Log P: -1.1483827
• 摩尔折射率: 147.9792 cm^3
• 极化性: 44.74411 Å^3
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.92
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 6