S-[3-(4-cyanopiperidine-1-carbonyl)phenyl]-2,3-dihydroxy-N-methylpropane-1-sulfonamido

• ChemBase编号: 654138
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(N(CC(O)CO)C)c1cc(C(=O)N2CCC(C#N)CC2)ccc1
• Canonical SMILES: OCC(CN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC(CC1)C#N)C)O
• InChI: InChI=1S/C17H23N3O5S/c1-19(11-15(22)12-21)26(24,25)16-4-2-3-14(9-16)17(23)20-7-5-13(10-18)6-8-20/h2-4,9,13,15,21-22H,5-8,11-12H2,1H3
• InChIKey: OUZWYFXBCKCWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-[3-(4-cyanopiperidine-1-carbonyl)phenyl]-2,3-dihydroxy-N-methylpropane-1-sulfonamido
• IUPAC传统名: S-[3-(4-cyanopiperidine-1-carbonyl)phenyl]-2,3-dihydroxy-N-methylpropane-1-sulfonamido
• 别名: 3-[(4-cyanopiperidin-1-yl)carbonyl]-N-(2,3-dihydroxypropyl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.957641
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8647564
• LogD (pH = 7.4): -0.8647564
• Log P: -0.8647563
• 摩尔折射率: 96.4971 cm^3
• 极化性: 37.3199 Å^3
• 极化表面积: 121.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.63
• 极化表面积: 121.94 Å^2
• 可自由旋转的化学键: 5