1-(3-chlorophenyl)-4-[2-methyl-2-(4-methylphenoxy)propanoyl]piperazin-2-one

• ChemBase编号: 649409
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)CN(C(=O)C(Oc2ccc(cc2)C)(C)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Cc1ccc(cc1)OC(C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C21H23ClN2O3/c1-15-7-9-18(10-8-15)27-21(2,3)20(26)23-11-12-24(19(25)14-23)17-6-4-5-16(22)13-17/h4-10,13H,11-12,14H2,1-3H3
• InChIKey: IYWXGCMCVHPXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[2-methyl-2-(4-methylphenoxy)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-methyl-2-(4-methylphenoxy)propanoyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[2-methyl-2-(4-methylphenoxy)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296185
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.65779
• LogD (pH = 7.4): 3.65779
• Log P: 3.65779
• 摩尔折射率: 104.7834 cm^3
• 极化性: 40.64711 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4