N-[2-(ethylsulfanyl)ethyl]-3-[(3-hydroxypiperidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 740272
• 分子式: C16H24N2O4S2
• 平均质量: 372.50276
• 单一同位素质量: 372.11774926
• SMILES: S(=O)(=O)(N1CC(O)CCC1)c1cc(C(=O)NCCSCC)ccc1
• Canonical SMILES: CCSCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC(C1)O
• InChI: InChI=1S/C16H24N2O4S2/c1-2-23-10-8-17-16(20)13-5-3-7-15(11-13)24(21,22)18-9-4-6-14(19)12-18/h3,5,7,11,14,19H,2,4,6,8-10,12H2,1H3,(H,17,20)
• InChIKey: LWVHWNCUVAHUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-3-[(3-hydroxypiperidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-3-(3-hydroxypiperidin-1-ylsulfonyl)benzamide
• 别名: N-[2-(ethylthio)ethyl]-3-[(3-hydroxypiperidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.94102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9218066
• LogD (pH = 7.4): 0.92180663
• Log P: 0.92180675
• 摩尔折射率: 97.4116 cm^3
• 极化性: 38.007915 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.35
• LOG S: -3.07
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6