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

• ChemBase编号: 314879
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCCn1ccnc1C
• InChI: InChI=1S/C18H25N5O2S/c1-14-19-6-9-22(14)8-3-5-20-17(24)12-16-18(25)21-7-10-23(16)13-15-4-2-11-26-15/h2,4,6,9,11,16H,3,5,7-8,10,12-13H2,1H3,(H,20,24)(H,21,25)
• InChIKey: NPEFOIUQLVUXQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.96495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.064868
• LogD (pH = 7.4): -0.31166583
• Log P: -0.015647057
• 摩尔折射率: 100.8199 cm^3
• 极化性: 38.81836 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.98
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8