(3R,4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 575191
• 分子式: C14H21NO2S2
• 平均质量: 299.45204
• 单一同位素质量: 299.10137092
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H21NO2S2/c1-4-18-12-6-5-11(19-12)13(16)15-8-7-14(3,17)10(2)9-15/h5-6,10,17H,4,7-9H2,1-3H3/t10-,14+/m1/s1
• InChIKey: ZEAXRJIGYNOBJQ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{[5-(ethylthio)-2-thienyl]carbonyl}-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3093226
• LogD (pH = 7.4): 2.3093226
• Log P: 2.3093226
• 摩尔折射率: 81.3152 cm^3
• 极化性: 31.374374 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.72
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3