3-[(4,4-difluoropiperidin-1-yl)sulfonyl]-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 516236
• 分子式: C16H21F2N3O3S
• 平均质量: 373.4180464
• 单一同位素质量: 373.12716899
• SMILES: S(=O)(=O)(N1CCC(CC1)(F)F)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCC(CC1)(F)F)NC1CNCC1
• InChI: InChI=1S/C16H21F2N3O3S/c17-16(18)5-8-21(9-6-16)25(23,24)14-3-1-2-12(10-14)15(22)20-13-4-7-19-11-13/h1-3,10,13,19H,4-9,11H2,(H,20,22)
• InChIKey: ISYMVWCWOPFANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,4-difluoropiperidin-1-yl)sulfonyl]-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-(4,4-difluoropiperidin-1-ylsulfonyl)-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-[(4,4-difluoropiperidin-1-yl)sulfonyl]-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.095303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4783776
• LogD (pH = 7.4): -2.0570593
• Log P: 0.75446755
• 摩尔折射率: 88.878 cm^3
• 极化性: 34.66302 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.67
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3