methyl (2R,4S)-4-hydroxy-1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidine-2-carboxylate

• ChemBase编号: 726544
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)C(=O)CSc1ncccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)CSc1ccccn1
• InChI: InChI=1S/C14H18N2O4S/c1-20-14(19)11-8-10(17)5-7-16(11)13(18)9-21-12-4-2-3-6-15-12/h2-4,6,10-11,17H,5,7-9H2,1H3/t10-,11+/m0/s1
• InChIKey: IHAXGSAGOPKZAB-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(pyridin-2-ylthio)acetyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06364702
• LogD (pH = 7.4): -0.06083574
• Log P: -0.060799766
• 摩尔折射率: 79.1446 cm^3
• 极化性: 30.992712 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.83
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5