N-[2-(2-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 396368
• 分子式: C21H27FN2O2S
• 平均质量: 390.5146832
• 单一同位素质量: 390.17772733
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(CC1)CCO)C)c1sccc1
• Canonical SMILES: OCCN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O2S/c1-23(21(26)20-7-4-14-27-20)19(15-17-5-2-3-6-18(17)22)16-8-10-24(11-9-16)12-13-25/h2-7,14,16,19,25H,8-13,15H2,1H3
• InChIKey: GHCDXQAPQZHWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(2-hydroxyethyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22630672
• LogD (pH = 7.4): 1.9521377
• Log P: 3.197028
• 摩尔折射率: 107.6353 cm^3
• 极化性: 40.92726 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.06
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7