N-ethyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(pentan-3-yl)acetamide

• ChemBase编号: 610539
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: C(C(=O)N(C(CC)CC)CC)C1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: CCC(N(C(=O)CC1C(=O)NCCN1Cc1cccs1)CC)CC
• InChI: InChI=1S/C18H29N3O2S/c1-4-14(5-2)21(6-3)17(22)12-16-18(23)19-9-10-20(16)13-15-8-7-11-24-15/h7-8,11,14,16H,4-6,9-10,12-13H2,1-3H3,(H,19,23)
• InChIKey: QEWHMNPVUXTFPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.333592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.344293
• LogD (pH = 7.4): 2.2520719
• Log P: 2.2933133
• 摩尔折射率: 97.434 cm^3
• 极化性: 37.983017 Å^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.95