N-benzyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 853938
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(Cc1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccc1)CCc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C26H29N3O2S/c30-25(18-24-26(31)27-14-16-28(24)20-23-12-7-17-32-23)29(19-22-10-5-2-6-11-22)15-13-21-8-3-1-4-9-21/h1-12,17,24H,13-16,18-20H2,(H,27,31)
• InChIKey: LOJIXFWEISPUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-benzyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
• 别名: N-benzyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.099012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8370793
• LogD (pH = 7.4): 3.8067827
• Log P: 3.855685
• 摩尔折射率: 128.4502 cm^3
• 极化性: 49.794643 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -3.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9