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

• ChemBase编号: 634544
• 分子式: C11H16ClN3O5S
• 平均质量: 337.77984
• 单一同位素质量: 337.04991931
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C11H16ClN3O5S/c1-7-8(9(12)14(2)13-7)21(19,20)15-5-3-11(18,4-6-15)10(16)17/h18H,3-6H2,1-2H3,(H,16,17)
• InChIKey: MNFWSFCPKHCWBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8399649
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6885147
• LogD (pH = 7.4): -4.562789
• Log P: -1.1891352
• 摩尔折射率: 86.1588 cm^3
• 极化性: 29.663172 Å^3
• 极化表面积: 112.73 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: 2
• Log P: -0.07
• LOG S: -1.21
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 2