3-[(3-cyanopiperidin-1-yl)sulfonyl]-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase编号: 403612
• 分子式: C17H23N3O3S2
• 平均质量: 381.51282
• 单一同位素质量: 381.11808361
• SMILES: S(=O)(=O)(N1CC(C#N)CCC1)c1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC(C1)C#N
• InChI: InChI=1S/C17H23N3O3S2/c1-24-10-4-8-19-17(21)15-6-2-7-16(11-15)25(22,23)20-9-3-5-14(12-18)13-20/h2,6-7,11,14H,3-5,8-10,13H2,1H3,(H,19,21)
• InChIKey: KQOOFBVHQNLGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyanopiperidin-1-yl)sulfonyl]-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 3-(3-cyanopiperidin-1-ylsulfonyl)-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 3-[(3-cyanopiperidin-1-yl)sulfonyl]-N-[3-(methylthio)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.011415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3961482
• LogD (pH = 7.4): 1.3961483
• Log P: 1.3961483
• 摩尔折射率: 101.0289 cm^3
• 极化性: 39.06189 Å^3
• 极化表面积: 90.27 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: 1.56
• LOG S: -3.58
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 6