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

• ChemBase编号: 824691
• 分子式: C25H28FN3OS
• 平均质量: 437.5727232
• 单一同位素质量: 437.19371175
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2ccncc2)CC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccncc1)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C25H28FN3OS/c1-28(25(30)24-7-4-16-31-24)23(17-21-5-2-3-6-22(21)26)20-10-14-29(15-11-20)18-19-8-12-27-13-9-19/h2-9,12-13,16,20,23H,10-11,14-15,17-18H2,1H3
• InChIKey: AHWMOVSXBHXHQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6445857
• LogD (pH = 7.4): 3.4162006
• Log P: 4.3939304
• 摩尔折射率: 123.7987 cm^3
• 极化性: 47.13693 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.37
• LOG S: -3.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7