(3S,4R)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 390631
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C)C
• InChI: InChI=1S/C17H22N2O3S/c1-4-14-18-11(3)15(22-14)17(21)19-7-5-12(13(20)9-19)16-10(2)6-8-23-16/h6,8,12-13,20H,4-5,7,9H2,1-3H3/t12-,13-/m1/s1
• InChIKey: HJYCGWNRVXRJRG-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.7886436
• 摩尔折射率: 89.2322 cm^3
• 极化性: 33.685223 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.361589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7886429
• LogD (pH = 7.4): 1.7886435

Provided by Chembridge

• Log P: 1.99
• LOG S: -3.34
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1