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

• ChemBase编号: 711450
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C19H23NO3S/c1-14-9-12-24-19(14)16-7-10-20(13-17(16)21)18(22)8-11-23-15-5-3-2-4-6-15/h2-6,9,12,16-17,21H,7-8,10-11,13H2,1H3/t16-,17-/m1/s1
• InChIKey: YKBWRYKZXHUKBW-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-phenoxypropan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-phenoxypropan-1-one
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(3-phenoxypropanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.36231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8715222
• LogD (pH = 7.4): 2.8715222
• Log P: 2.8715222
• 摩尔折射率: 94.9772 cm^3
• 极化性: 36.845844 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: 3.21
• LOG S: -4.46
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5