(3S,4S)-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidine-3,4-diol

• ChemBase编号: 696653
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-11-13(17(23)20-8-7-14(21)15(22)10-20)9-18-16(19-11)12-5-3-2-4-6-12/h2-6,9,14-15,21-22H,7-8,10H2,1H3/t14-,15-/m0/s1
• InChIKey: WDYJBFMDBMUFFL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4846579
• LogD (pH = 7.4): 0.48469645
• Log P: 0.4846972
• 摩尔折射率: 96.4181 cm^3
• 极化性: 33.14083 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.65
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2