3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 313459
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(nc(on1)CCC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O)c1occc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H21N3O4S/c1-12-7-10-27-18(12)13-6-8-22(11-14(13)23)17(24)5-4-16-20-19(21-26-16)15-3-2-9-25-15/h2-3,7,9-10,13-14,23H,4-6,8,11H2,1H3/t13-,14-/m1/s1
• InChIKey: QNILEIVECNSNMC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5798635
• LogD (pH = 7.4): 2.5798638
• Log P: 2.5798638
• 摩尔折射率: 111.4821 cm^3
• 极化性: 38.511795 Å^3
• 极化表面积: 92.6 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.46
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 5