1-(4-methoxyphenyl)-6,6-dimethyl-4-[(1R,2S)-2-propylcyclopropanecarbonyl]piperazin-2-one

• ChemBase编号: 324367
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)[C@@H]2C[C@@H]2CCC)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O3/c1-5-6-14-11-17(14)19(24)21-12-18(23)22(20(2,3)13-21)15-7-9-16(25-4)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3/t14-,17+/m0/s1
• InChIKey: RCBGFLVZILGYKL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[(1R,2S)-2-propylcyclopropanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[(1R,2S)-2-propylcyclopropanecarbonyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.263748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5173225
• LogD (pH = 7.4): 2.5173233
• Log P: 2.5173233
• 摩尔折射率: 96.4381 cm^3
• 极化性: 37.733543 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2