1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 746948
• 分子式: C11H17N3O5S
• 平均质量: 303.33478
• 单一同位素质量: 303.08889166
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCC(CC1)(O)C(=O)O)C
• InChI: InChI=1S/C11H17N3O5S/c1-7-9(8(2)13-12-7)20(18,19)14-5-3-11(17,4-6-14)10(15)16/h17H,3-6H2,1-2H3,(H,12,13)(H,15,16)
• InChIKey: VLWOYHYWCNHLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1034667
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.7570677
• LogD (pH = 7.4): -4.786131
• Log P: -1.6737711
• 摩尔折射率: 71.2866 cm^3
• 极化性: 27.636156 Å^3
• 极化表面积: 123.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.12
• LOG S: -0.92
• 极化表面积: 123.59 Å^2
• 可自由旋转的化学键: 2