3-[(2-fluoroethyl)sulfamoyl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide

• ChemBase编号: 511820
• 分子式: C16H24FN3O3S
• 平均质量: 357.4434632
• 单一同位素质量: 357.15224086
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2N(C)CCCC2)ccc1)NCCF
• Canonical SMILES: FCCNS(=O)(=O)c1cccc(c1)C(=O)NCC1CCCCN1C
• InChI: InChI=1S/C16H24FN3O3S/c1-20-10-3-2-6-14(20)12-18-16(21)13-5-4-7-15(11-13)24(22,23)19-9-8-17/h4-5,7,11,14,19H,2-3,6,8-10,12H2,1H3,(H,18,21)
• InChIKey: BWGRMTRLDYMFBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.398806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5479758
• LogD (pH = 7.4): 0.219932
• Log P: 0.82361776
• 摩尔折射率: 91.5192 cm^3
• 极化性: 35.569397 Å^3
• 极化表面积: 78.51 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: 1.16
• LOG S: -2.8
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6