4-[2-(2-hydroxyethoxy)ethyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 793370
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: C(=O)(N1CCN(CC1)CCOCCO)Nc1ccc(SC)cc1
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C16H25N3O3S/c1-23-15-4-2-14(3-5-15)17-16(21)19-8-6-18(7-9-19)10-12-22-13-11-20/h2-5,20H,6-13H2,1H3,(H,17,21)
• InChIKey: VUPYIMIHEJJANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-hydroxyethoxy)ethyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(2-hydroxyethoxy)ethyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide
• 别名: 4-[2-(2-hydroxyethoxy)ethyl]-N-[4-(methylthio)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.443878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15826362
• LogD (pH = 7.4): 0.9845924
• Log P: 1.063022
• 摩尔折射率: 95.5359 cm^3
• 极化性: 36.238224 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.17
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7