1-(2-chlorophenyl)-4-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}piperazin-2-one

• ChemBase编号: 561848
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)CN(C(=O)CCN2C[C@@H](O[C@@H](C2)C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: C[C@@H]1CN(CCC(=O)N2CCN(C(=O)C2)c2ccccc2Cl)C[C@@H](O1)C
• InChI: InChI=1S/C19H26ClN3O3/c1-14-11-21(12-15(2)26-14)8-7-18(24)22-9-10-23(19(25)13-22)17-6-4-3-5-16(17)20/h3-6,14-15H,7-13H2,1-2H3/t14-,15+
• InChIKey: AXTPSQBZGFUUAQ-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanoyl}piperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-{3-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]propanoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.271285
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89637375
• LogD (pH = 7.4): 0.83166206
• Log P: 1.3690957
• 摩尔折射率: 100.6134 cm^3
• 极化性: 39.345345 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.6
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4