N-[2-(2-fluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 690980
• 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(Cc2cnccc2)CC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccnc1)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C25H28FN3OS/c1-28(25(30)24-9-5-15-31-24)23(16-21-7-2-3-8-22(21)26)20-10-13-29(14-11-20)18-19-6-4-12-27-17-19/h2-9,12,15,17,20,23H,10-11,13-14,16,18H2,1H3
• InChIKey: PBLZQHFRMXWQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(3-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): 1.7258935
• LogD (pH = 7.4): 3.4999833
• Log P: 4.3939304
• 摩尔折射率: 123.7987 cm^3
• 极化性: 47.13718 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: -3.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7