N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 640695
• 分子式: C18H22ClN3O2S
• 平均质量: 379.90418
• 单一同位素质量: 379.11212564
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c2c(sc1)ccc(c2)Cl)C(C)C
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)NCc1csc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C18H22ClN3O2S/c1-11(2)22-6-5-20-18(24)15(22)8-17(23)21-9-12-10-25-16-4-3-13(19)7-14(12)16/h3-4,7,10-11,15H,5-6,8-9H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: PKZPKXGNGBYPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(5-chloro-1-benzothien-3-yl)methyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.827979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6633945
• LogD (pH = 7.4): 2.0699615
• Log P: 2.2349727
• 摩尔折射率: 99.9957 cm^3
• 极化性: 39.991497 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.11
• LOG S: -4.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5