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

• ChemBase编号: 314063
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C19H24N4O4/c1-14-3-2-4-16(11-14)20-17(24)6-5-15-7-9-22(10-8-15)18(25)12-23-13-19(26)27-21-23/h2-4,11,13,15H,5-10,12H2,1H3,(H-,20,21,24,26)
• InChIKey: DUKZXAPGCXPQCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.5310142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.340367
• LogD (pH = 7.4): -2.3403683
• Log P: -2.3205416
• 摩尔折射率: 132.1731 cm^3
• 极化性: 37.551796 Å^3
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.94
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 7