3-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 406042
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCn3c(ncc3)CC)CC2)O)c(ccs1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H25N3O2S/c1-3-16-19-7-10-20(16)9-5-17(23)21-8-4-14(15(22)12-21)18-13(2)6-11-24-18/h6-7,10-11,14-15,22H,3-5,8-9,12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: BPZFJWDCAHUOLI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9640451
• LogD (pH = 7.4): 1.76106
• Log P: 1.9580001
• 摩尔折射率: 95.4331 cm^3
• 极化性: 36.600807 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.57
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5