(3R,4R)-4-ethyl-1-[4-(methylsulfanyl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 637979
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C15H21NO3S/c1-3-15(19)8-9-16(10-13(15)17)14(18)11-4-6-12(20-2)7-5-11/h4-7,13,17,19H,3,8-10H2,1-2H3/t13-,15-/m1/s1
• InChIKey: UMAGCGKZCVJPRP-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[4-(methylsulfanyl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[4-(methylsulfanyl)benzoyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[4-(methylthio)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3303192
• LogD (pH = 7.4): 1.3303189
• Log P: 1.3303194
• 摩尔折射率: 81.6723 cm^3
• 极化性: 31.454615 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.37
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3