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

• ChemBase编号: 720452
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H23N3O3/c1-11-3-4-12(2)15(7-11)17-13(9-19-20-17)10-21-6-5-14(22)8-16(21)18(23)24/h3-4,7,9,14,16,22H,5-6,8,10H2,1-2H3,(H,19,20)(H,23,24)/t14-,16+/m0/s1
• InChIKey: LAZVDEHFWBPGLQ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0984393
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.44166377
• LogD (pH = 7.4): -0.4493314
• Log P: -0.4417798
• 摩尔折射率: 92.6889 cm^3
• 极化性: 36.423737 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.55
• LOG S: -4.14
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4