N-[1-(1-cyclobutylpiperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 646370
• 分子式: C23H29FN2OS
• 平均质量: 400.5525632
• 单一同位素质量: 400.19846278
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(CC1)C1CCC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C1CCC1)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C23H29FN2OS/c1-25(23(27)19-11-14-28-16-19)22(15-18-5-2-3-8-21(18)24)17-9-12-26(13-10-17)20-6-4-7-20/h2-3,5,8,11,14,16-17,20,22H,4,6-7,9-10,12-13,15H2,1H3
• InChIKey: XJPIMRXDQKDZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclobutylpiperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-[1-(1-cyclobutylpiperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-[1-(1-cyclobutyl-4-piperidinyl)-2-(2-fluorophenyl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3400481
• LogD (pH = 7.4): 2.7695146
• Log P: 4.6648235
• 摩尔折射率: 113.3711 cm^3
• 极化性: 43.23702 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6