(2R,4S)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 376227
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(n2nccc2)cc(cc1C)C)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)cc(cc1n1cccn1)C
• InChI: InChI=1S/C18H23N3O3/c1-12-8-13(2)15(16(9-12)21-6-3-5-19-21)11-20-7-4-14(22)10-17(20)18(23)24/h3,5-6,8-9,14,17,22H,4,7,10-11H2,1-2H3,(H,23,24)/t14-,17+/m0/s1
• InChIKey: KLIPVWQPZMPBPK-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.879589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6943385
• LogD (pH = 7.4): -0.69738746
• Log P: -0.69436103
• 摩尔折射率: 92.599 cm^3
• 极化性: 35.75008 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 0.96
• LOG S: -4.49
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4