(3R,4R)-4-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidine-3,4-diol

• ChemBase编号: 707623
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C14H21N3O3/c1-3-14(20)5-7-17(9-11(14)18)13(19)10-4-6-16-12(8-10)15-2/h4,6,8,11,18,20H,3,5,7,9H2,1-2H3,(H,15,16)/t11-,14-/m1/s1
• InChIKey: HINUSQUTYXVZHC-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[2-(methylamino)isonicotinoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5366727
• LogD (pH = 7.4): -0.44957578
• Log P: -0.44833454
• 摩尔折射率: 77.2638 cm^3
• 极化性: 28.688148 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.36
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3