2-(3-{[4-(4-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 792678
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(OCC(=O)N)ccc1)c1ccc(cc1)Cl
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClN3O3/c1-14-10-24(17-7-5-16(21)6-8-17)20(26)12-23(14)11-15-3-2-4-18(9-15)27-13-19(22)25/h2-9,14H,10-13H2,1H3,(H2,22,25)
• InChIKey: CJCMMPYROMVLEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(4-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(4-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(4-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.449752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4508994
• LogD (pH = 7.4): 2.037319
• Log P: 2.053458
• 摩尔折射率: 103.7031 cm^3
• 极化性: 40.406578 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.15
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6