4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide

• ChemBase编号: 324575
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCC(=O)Nc3cc(O)ccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O=C(Nc1cccc(c1)O)CCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C20H24N2O4S/c1-13-8-10-27-20(13)16-7-9-22(12-17(16)24)19(26)6-5-18(25)21-14-3-2-4-15(23)11-14/h2-4,8,10-11,16-17,23-24H,5-7,9,12H2,1H3,(H,21,25)/t16-,17-/m1/s1
• InChIKey: WAUCDJDPNUBYEK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide
• IUPAC传统名: 4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide
• 别名: 4-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 9.237116
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.073126
• LogD (pH = 7.4): 2.0669696
• Log P: 2.0732052
• 摩尔折射率: 105.4672 cm^3
• 极化性: 39.847324 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.64
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5