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

• ChemBase编号: 729543
• 分子式: C18H20FNO3S
• 平均质量: 349.4197032
• 单一同位素质量: 349.11479273
• SMILES: c1([C@H]2[C@@H](CN(C(=O)COc3ccc(F)cc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO3S/c1-12-7-9-24-18(12)15-6-8-20(10-16(15)21)17(22)11-23-14-4-2-13(19)3-5-14/h2-5,7,9,15-16,21H,6,8,10-11H2,1H3/t15-,16-/m1/s1
• InChIKey: HZFFVIYRPRECHJ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.359461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7772114
• LogD (pH = 7.4): 2.7772114
• Log P: 2.7772114
• 摩尔折射率: 90.4942 cm^3
• 极化性: 34.718662 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.5
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4