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

• ChemBase编号: 446466
• 分子式: C15H23NO3S
• 平均质量: 297.41302
• 单一同位素质量: 297.1398646
• SMILES: N1(C(=O)c2sc(cc2)COC)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H23NO3S/c1-14(2)10-16(8-7-15(14,3)18)13(17)12-6-5-11(20-12)9-19-4/h5-6,18H,7-10H2,1-4H3/t15-/m0/s1
• InChIKey: IGLBKSCIVSCEAZ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7626472
• LogD (pH = 7.4): 1.7626472
• Log P: 1.7626472
• 摩尔折射率: 80.2927 cm^3
• 极化性: 30.860708 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: 1.62
• LOG S: -2.75
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3