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

• ChemBase编号: 356649
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)CN(CC(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-13-9-21(10-14(2)25-13)17(23)11-20-6-7-22(18(24)12-20)16-5-3-4-15(19)8-16/h3-5,8,13-14H,6-7,9-12H2,1-2H3/t13-,14+
• InChIKey: DXQONAXBQWMSQK-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.52508
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0910169
• LogD (pH = 7.4): 1.131541
• Log P: 1.1320829
• 摩尔折射率: 95.914 cm^3
• 极化性: 37.498478 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.28
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3