2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 368953
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1cnccc1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCNc1cccnc1
• InChI: InChI=1S/C18H23N5O2S/c24-17(21-7-6-20-14-3-1-5-19-12-14)11-16-18(25)22-8-9-23(16)13-15-4-2-10-26-15/h1-5,10,12,16,20H,6-9,11,13H2,(H,21,24)(H,22,25)
• InChIKey: GNXCUEDQLPQKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-[2-(3-pyridinylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.86328
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.361603
• LogD (pH = 7.4): -0.10519875
• Log P: -0.04877187
• 摩尔折射率: 101.6992 cm^3
• 极化性: 38.634476 Å^3
• 极化表面积: 86.36 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: 4
• 质子供体: 3
• Log P: -1.59
• LOG S: -1.88
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8