N-(2-fluoroethyl)-3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 464595
• 分子式: C18H26FN3O3S
• 平均质量: 383.4807432
• 单一同位素质量: 383.16789093
• SMILES: S(=O)(=O)(N1CC(N2C(C)CCCC2)C1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H26FN3O3S/c1-14-5-2-3-10-22(14)16-12-21(13-16)26(24,25)17-7-4-6-15(11-17)18(23)20-9-8-19/h4,6-7,11,14,16H,2-3,5,8-10,12-13H2,1H3,(H,20,23)
• InChIKey: BWIUXPLIWPBLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-[3-(2-methylpiperidin-1-yl)azetidin-1-ylsulfonyl]benzamide
• 别名: N-(2-fluoroethyl)-3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.975484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.081858635
• LogD (pH = 7.4): 1.3613312
• Log P: 1.4757626
• 摩尔折射率: 98.8657 cm^3
• 极化性: 38.514908 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.96
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5