1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 689777
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: N1(C(=O)CSc2ccncc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CSc1ccncc1
• InChI: InChI=1S/C14H20N2O3S/c1-2-14(19)5-8-16(9-12(14)17)13(18)10-20-11-3-6-15-7-4-11/h3-4,6-7,12,17,19H,2,5,8-10H2,1H3/t12-,14-/m1/s1
• InChIKey: FXQSTTBRKAOCSE-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (3R*,4R*)-4-ethyl-1-[(pyridin-4-ylthio)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48022482
• LogD (pH = 7.4): -0.37977585
• Log P: -0.37828657
• 摩尔折射率: 78.4914 cm^3
• 极化性: 30.793663 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.89
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4