(3S,4S)-4-methyl-1-[2-(methylamino)pyridine-3-carbonyl]piperidine-3,4-diol

• ChemBase编号: 686185
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: C(=O)(N1C[C@@H]([C@](CC1)(O)C)O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H19N3O3/c1-13(19)5-7-16(8-10(13)17)12(18)9-4-3-6-15-11(9)14-2/h3-4,6,10,17,19H,5,7-8H2,1-2H3,(H,14,15)/t10-,13-/m0/s1
• InChIKey: PFLLDFKOERIPHH-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[2-(methylamino)pyridine-3-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[2-(methylamino)pyridine-3-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-{[2-(methylamino)pyridin-3-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466088
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5376776
• LogD (pH = 7.4): -0.32445967
• Log P: -0.32085696
• 摩尔折射率: 72.7398 cm^3
• 极化性: 26.858208 Å^3
• 极化表面积: 85.69 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: 4
• 质子供体: 3
• Log P: 0.11
• LOG S: -2.54
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 2