3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(thiophen-2-ylmethyl)piperazin-2-one

• ChemBase编号: 674600
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccc(cc1C)C)Cc1cccs1
• InChI: InChI=1S/C23H30N4O2S/c1-17-5-6-20(18(2)14-17)25-9-11-26(12-10-25)22(28)15-21-23(29)24-7-8-27(21)16-19-4-3-13-30-19/h3-6,13-14,21H,7-12,15-16H2,1-2H3,(H,24,29)
• InChIKey: AHKLWAMVTLAFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(thiophen-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(thiophen-2-ylmethyl)piperazin-2-one
• 别名: 3-{2-[4-(2,4-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-4-(2-thienylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.010023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8643938
• LogD (pH = 7.4): 2.8357985
• Log P: 2.88316
• 摩尔折射率: 121.101 cm^3
• 极化性: 45.98958 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.95
• LOG S: -3.13
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5