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

• ChemBase编号: 850030
• 分子式: C19H21F2NO2S
• 平均质量: 365.4373464
• 单一同位素质量: 365.12610636
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3c(cc(cc3)F)F)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2NO2S/c1-12-7-9-25-19(12)15-6-8-22(11-17(15)23)18(24)5-3-13-2-4-14(20)10-16(13)21/h2,4,7,9-10,15,17,23H,3,5-6,8,11H2,1H3/t15-,17-/m1/s1
• InChIKey: RUUMRXMJOZYEPZ-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6819181
• LogD (pH = 7.4): 3.6819181
• Log P: 3.6819181
• 摩尔折射率: 94.0714 cm^3
• 极化性: 35.568516 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.54
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4