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

• ChemBase编号: 328416
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cscc1)C)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-22(14-17-8-12-26-15-17)19(24)13-18-20(25)21-9-11-23(18)10-7-16-5-3-2-4-6-16/h2-6,8,12,15,18H,7,9-11,13-14H2,1H3,(H,21,25)
• InChIKey: XKFBXVVUKHWEIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.246413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5886346
• LogD (pH = 7.4): 1.8803228
• Log P: 1.9987725
• 摩尔折射率: 104.0535 cm^3
• 极化性: 40.125076 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7