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

• ChemBase编号: 430919
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3c(OC)cccc3)CC2)O)c(ccs1)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C20H25NO3S/c1-14-10-12-25-20(14)16-9-11-21(13-17(16)22)19(23)8-7-15-5-3-4-6-18(15)24-2/h3-6,10,12,16-17,22H,7-9,11,13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ILWGEPFCWWJTAG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (3S*,4R*)-1-[3-(2-methoxyphenyl)propanoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.238843
• LogD (pH = 7.4): 3.238843
• Log P: 3.2388432
• 摩尔折射率: 100.1018 cm^3
• 极化性: 38.682087 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.18
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5