3-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-6-methyl-4H-chromen-4-one

• ChemBase编号: 591078
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C21H23NO3S/c1-13-3-4-19-17(9-13)20(24)15(12-25-19)10-22-7-5-16(18(23)11-22)21-14(2)6-8-26-21/h3-4,6,8-9,12,16,18,23H,5,7,10-11H2,1-2H3/t16-,18-/m1/s1
• InChIKey: ZIBGSCBDHUCRHW-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-6-methylchromen-4-one
• 别名: 3-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]methyl}-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.351858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1205325
• LogD (pH = 7.4): 3.5370626
• Log P: 3.70697
• 摩尔折射率: 104.2443 cm^3
• 极化性: 39.76293 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.71
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 3