2-(1,4-dimethylpiperazin-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 476917
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: N1(C(CC(=O)NCCSc2ncccc2)CN(CC1)C)C
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCCSc1ccccn1)C
• InChI: InChI=1S/C15H24N4OS/c1-18-8-9-19(2)13(12-18)11-14(20)16-7-10-21-15-5-3-4-6-17-15/h3-6,13H,7-12H2,1-2H3,(H,16,20)
• InChIKey: BTETYZGKIYESGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• 别名: 2-(1,4-dimethylpiperazin-2-yl)-N-[2-(pyridin-2-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.604977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2035916
• LogD (pH = 7.4): -0.47405183
• Log P: 0.7758233
• 摩尔折射率: 88.419 cm^3
• 极化性: 34.437546 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.6
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6