(2R,4S)-4-hydroxy-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxylic acid

• ChemBase编号: 574522
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H21N3O4/c1-24-14-4-2-12(3-5-14)20-9-7-18-16(20)11-19-8-6-13(21)10-15(19)17(22)23/h2-5,7,9,13,15,21H,6,8,10-11H2,1H3,(H,22,23)/t13-,15+/m0/s1
• InChIKey: XYWQSUCIXFRBEZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9023924
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0940187
• LogD (pH = 7.4): -2.2020197
• Log P: -1.0830803
• 摩尔折射率: 97.8935 cm^3
• 极化性: 34.761322 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.46
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5