(3S,4S)-4-methyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 389120
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C16H18N4O3/c1-16(23)4-7-20(10-13(16)21)15(22)12-8-18-14(19-9-12)11-2-5-17-6-3-11/h2-3,5-6,8-9,13,21,23H,4,7,10H2,1H3/t13-,16-/m0/s1
• InChIKey: SLHPDCCEQXZJFI-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7968011
• LogD (pH = 7.4): -0.79488206
• Log P: -0.79485714
• 摩尔折射率: 94.3079 cm^3
• 极化性: 32.343178 Å^3
• 极化表面积: 99.44 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: 6
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.65
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 2