3-[(4,4-difluoropiperidin-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 668062
• 分子式: C17H20F2N4O3S
• 平均质量: 398.4275064
• 单一同位素质量: 398.12241796
• SMILES: S(=O)(=O)(N1CCC(CC1)(F)F)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H20F2N4O3S/c1-22-12-13(11-21-22)10-20-16(24)14-3-2-4-15(9-14)27(25,26)23-7-5-17(18,19)6-8-23/h2-4,9,11-12H,5-8,10H2,1H3,(H,20,24)
• InChIKey: QXEQSLLWIOSMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,4-difluoropiperidin-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(4,4-difluoropiperidin-1-ylsulfonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 3-[(4,4-difluoropiperidin-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.877625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3229215
• LogD (pH = 7.4): 1.3230011
• Log P: 1.3230022
• 摩尔折射率: 107.103 cm^3
• 极化性: 36.535072 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.04
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4