N-[2-(tert-butylsulfanyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 511974
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC(C)(C)C)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCCSC(C)(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-18(2,3)25-11-9-20-16(23)12-15-17(24)21-8-10-22(15)13-14-6-4-5-7-19-14/h4-7,15H,8-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: VRADUIIAVSSTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(tert-butylsulfanyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(tert-butylsulfanyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(tert-butylthio)ethyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.718118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19423048
• LogD (pH = 7.4): 0.3773994
• Log P: 0.38031453
• 摩尔折射率: 101.0834 cm^3
• 极化性: 39.649483 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -0.3
• LOG S: -1.61
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8