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

• ChemBase编号: 773250
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)c2cc(n3nc(cc3C)C)ccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N3O4/c1-11-8-12(2)21(19-11)14-5-3-4-13(9-14)17(23)20-7-6-15(22)10-16(20)18(24)25/h3-5,8-9,15-16,22H,6-7,10H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: AYWJVJVWYWYZLV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5204716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4193182
• LogD (pH = 7.4): -2.7137694
• Log P: 0.25063697
• 摩尔折射率: 92.5869 cm^3
• 极化性: 35.248722 Å^3
• 极化表面积: 95.66 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: 0.7
• LOG S: -2.3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3