(2R,4S)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 350845
• 分子式: C12H18ClN3O3
• 平均质量: 287.74262
• 单一同位素质量: 287.10366913
• SMILES: c1(c(n(nc1C)C)Cl)CN1[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H18ClN3O3/c1-7-9(11(13)15(2)14-7)6-16-4-3-8(17)5-10(16)12(18)19/h8,10,17H,3-6H2,1-2H3,(H,18,19)/t8-,10+/m0/s1
• InChIKey: REHSVLFTFDQNDB-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.83824205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9084258
• LogD (pH = 7.4): -3.033437
• Log P: -2.9072838
• 摩尔折射率: 82.4557 cm^3
• 极化性: 27.504644 Å^3
• 极化表面积: 78.59 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: 2
• Log P: -0.78
• LOG S: -2.7
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3