2-[3-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 783958
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C16H25N3O2S/c1-22-10-9-18-5-7-19(8-6-18)12-14-3-2-4-15(11-14)21-13-16(17)20/h2-4,11H,5-10,12-13H2,1H3,(H2,17,20)
• InChIKey: QVEABQKKGYPCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-[3-({4-[2-(methylthio)ethyl]piperazin-1-yl}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.523647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6374195
• LogD (pH = 7.4): 0.13534349
• Log P: 1.0675007
• 摩尔折射率: 92.1467 cm^3
• 极化性: 36.0084 Å^3
• 极化表面积: 58.8 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: 1
• Log P: 0.33
• LOG S: -3.15
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8