3-[(4-cyanopiperidin-1-yl)sulfonyl]-N-(1-methyl-6-oxopiperidin-3-yl)benzamide

• ChemBase编号: 780126
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S(=O)(=O)(N1CCC(C#N)CC1)c1cc(C(=O)NC2CN(C(=O)CC2)C)ccc1
• Canonical SMILES: N#CC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C19H24N4O4S/c1-22-13-16(5-6-18(22)24)21-19(25)15-3-2-4-17(11-15)28(26,27)23-9-7-14(12-20)8-10-23/h2-4,11,14,16H,5-10,13H2,1H3,(H,21,25)
• InChIKey: DRIJAWFJCWYRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyanopiperidin-1-yl)sulfonyl]-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
• IUPAC传统名: 3-(4-cyanopiperidin-1-ylsulfonyl)-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
• 别名: 3-[(4-cyanopiperidin-1-yl)sulfonyl]-N-(1-methyl-6-oxopiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.095362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2356867
• LogD (pH = 7.4): -0.2356866
• Log P: -0.23568651
• 摩尔折射率: 104.2014 cm^3
• 极化性: 40.215733 Å^3
• 极化表面积: 110.58 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: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.71
• 极化表面积: 110.58 Å^2
• 可自由旋转的化学键: 3