7-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 348416
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: c1([C@H]2[C@@H](CN(Cc3cc4oc(=O)cc(c4cc3)C)CC2)O)c(ccs1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C21H23NO3S/c1-13-6-8-26-21(13)17-5-7-22(12-18(17)23)11-15-3-4-16-14(2)9-20(24)25-19(16)10-15/h3-4,6,8-10,17-18,23H,5,7,11-12H2,1-2H3/t17-,18-/m1/s1
• InChIKey: KZVAITFFQDVOLB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-4-methylchromen-2-one
• 别名: 7-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• LogD (pH = 7.4): 2.904217
• Log P: 3.724693
• 摩尔折射率: 104.4297 cm^3
• 极化性: 39.9231 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.351869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1307644

Provided by Chembridge

• Log P: 3.34
• LOG S: -3.74
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1