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

• ChemBase编号: 633948
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: N1(C(=O)CSc2ccccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CSc1ccccc1
• InChI: InChI=1S/C15H21NO3S/c1-2-15(19)8-9-16(10-13(15)17)14(18)11-20-12-6-4-3-5-7-12/h3-7,13,17,19H,2,8-11H2,1H3/t13-,15-/m1/s1
• InChIKey: GCLPDTLFGQGZBD-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.83938587
• LogD (pH = 7.4): 0.8393854
• Log P: 0.83938587
• 摩尔折射率: 80.6483 cm^3
• 极化性: 31.671896 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.86
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4