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

• ChemBase编号: 420492
• 分子式: C14H21NO3S
• 平均质量: 283.38644
• 单一同位素质量: 283.12421454
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H21NO3S/c1-10-8-15(7-6-14(10,2)17)13(16)12-5-4-11(19-12)9-18-3/h4-5,10,17H,6-9H2,1-3H3/t10-,14+/m1/s1
• InChIKey: VHNJQIIQOWGWQR-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2702956
• LogD (pH = 7.4): 1.2702956
• Log P: 1.2702956
• 摩尔折射率: 75.9498 cm^3
• 极化性: 29.028044 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.08
• LOG S: -2.19
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3