2-[3-(3-cyanopiperidine-1-carbonyl)benzenesulfonamido]-N,N-dimethylacetamide

• ChemBase编号: 686012
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCC(=O)N(C)C)c1cc(C(=O)N2CC(C#N)CCC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCC(=O)N(C)C
• InChI: InChI=1S/C17H22N4O4S/c1-20(2)16(22)11-19-26(24,25)15-7-3-6-14(9-15)17(23)21-8-4-5-13(10-18)12-21/h3,6-7,9,13,19H,4-5,8,11-12H2,1-2H3
• InChIKey: QWSYGMNMBBIEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-cyanopiperidine-1-carbonyl)benzenesulfonamido]-N,N-dimethylacetamide
• IUPAC传统名: 2-[3-(3-cyanopiperidine-1-carbonyl)benzenesulfonamido]-N,N-dimethylacetamide
• 别名: N~2~-({3-[(3-cyanopiperidin-1-yl)carbonyl]phenyl}sulfonyl)-N~1~,N~1~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 9.853059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4937123
• LogD (pH = 7.4): -0.4950481
• Log P: -0.49369514
• 摩尔折射率: 96.8918 cm^3
• 极化性: 37.270683 Å^3
• 极化表面积: 110.58 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: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.37
• 极化表面积: 110.58 Å^2
• 可自由旋转的化学键: 4