(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 330878
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: c1([C@H]2[C@@H](CN(CC2)Cc2ncc(cc2)CC)O)c(ccs1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H24N2OS/c1-3-14-4-5-15(19-10-14)11-20-8-6-16(17(21)12-20)18-13(2)7-9-22-18/h4-5,7,9-10,16-17,21H,3,6,8,11-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: SYRACOHJUJRXOS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(5-ethylpyridin-2-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6880153
• LogD (pH = 7.4): 3.2044215
• Log P: 3.4369743
• 摩尔折射率: 91.6202 cm^3
• 极化性: 35.41891 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 3.1
• LOG S: -1.85
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4