1-[(5-methylthiophen-2-yl)sulfonyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 470453
• 分子式: C16H26N2O2S2
• 平均质量: 342.51984
• 单一同位素质量: 342.14357008
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C16H26N2O2S2/c1-14-7-8-16(21-14)22(19,20)18-12-3-2-6-15(18)9-13-17-10-4-5-11-17/h7-8,15H,2-6,9-13H2,1H3
• InChIKey: BBSBJLITIGVFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)sulfonyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-methylthiophen-2-ylsulfonyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(5-methyl-2-thienyl)sulfonyl]-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.011265495
• LogD (pH = 7.4): 1.7259026
• Log P: 3.0134623
• 摩尔折射率: 91.569 cm^3
• 极化性: 36.38399 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.5
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4