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

• ChemBase编号: 562054
• 分子式: C25H28FN3OS
• 平均质量: 437.5727232
• 单一同位素质量: 437.19371175
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2cnccc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccnc1)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C25H28FN3OS/c1-28(25(30)22-10-14-31-18-22)24(15-21-6-2-3-7-23(21)26)20-8-12-29(13-9-20)17-19-5-4-11-27-16-19/h2-7,10-11,14,16,18,20,24H,8-9,12-13,15,17H2,1H3
• InChIKey: NFVNKUQXFXTZBS-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-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(3-pyridinylmethyl)-4-piperidinyl]ethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.593454
• LogD (pH = 7.4): 3.367544
• Log P: 4.2614913
• 摩尔折射率: 124.0146 cm^3
• 极化性: 47.13164 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: -4.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7