(2R,4S)-4-hydroxy-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxylic acid

• ChemBase编号: 405322
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C18H21N3O3/c1-12-4-2-3-5-15(12)17-19-9-13(10-20-17)11-21-7-6-14(22)8-16(21)18(23)24/h2-5,9-10,14,16,22H,6-8,11H2,1H3,(H,23,24)/t14-,16+/m0/s1
• InChIKey: UJTKREMLEPCUPK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1524876
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0534624
• LogD (pH = 7.4): -1.0788794
• Log P: -1.0532644
• 摩尔折射率: 101.2715 cm^3
• 极化性: 35.393585 Å^3
• 极化表面积: 86.55 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: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.48
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4