(3S,4R)-1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 545812
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(nnc(o1)COC)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C15H19N3O4S/c1-9-4-6-23-13(9)10-3-5-18(7-11(10)19)15(20)14-17-16-12(22-14)8-21-2/h4,6,10-11,19H,3,5,7-8H2,1-2H3/t10-,11-/m1/s1
• InChIKey: DGWDQAUOODALLD-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27970812
• LogD (pH = 7.4): 0.2797081
• Log P: 0.27970812
• 摩尔折射率: 86.2831 cm^3
• 极化性: 31.923979 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.04
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4