1-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 853630
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: N1(C(=O)CCc2ccncc2)CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C15H23N3OS/c1-20-13-12-17-8-10-18(11-9-17)15(19)3-2-14-4-6-16-7-5-14/h4-7H,2-3,8-13H2,1H3
• InChIKey: CLSRWQPSLOPFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 1-[2-(methylthio)ethyl]-4-(3-pyridin-4-ylpropanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6986247
• LogD (pH = 7.4): 0.9044617
• Log P: 1.1177886
• 摩尔折射率: 84.6013 cm^3
• 极化性: 32.90933 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.07
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6