1-(3-chlorophenyl)-4-[2-(dimethylamino)acetyl]-5-methylpiperazin-2-one

• ChemBase编号: 859574
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: N1(C(=O)CN(C(=O)CN(C)C)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(CC(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C15H20ClN3O2/c1-11-8-19(13-6-4-5-12(16)7-13)15(21)10-18(11)14(20)9-17(2)3/h4-7,11H,8-10H2,1-3H3
• InChIKey: UBNQFWUKKDKPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[2-(dimethylamino)acetyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-(dimethylamino)acetyl]-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-(N,N-dimethylglycyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.286468
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7662767
• LogD (pH = 7.4): 0.72224754
• Log P: 0.9340083
• 摩尔折射率: 82.4207 cm^3
• 极化性: 31.993624 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3