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

• ChemBase编号: 449283
• 分子式: C23H29FN2OS
• 平均质量: 400.5525632
• 单一同位素质量: 400.19846278
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(CC1)C1CCC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C1CCC1)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C23H29FN2OS/c1-25(23(27)22-10-5-15-28-22)21(16-18-6-2-3-9-20(18)24)17-11-13-26(14-12-17)19-7-4-8-19/h2-3,5-6,9-10,15,17,19,21H,4,7-8,11-14,16H2,1H3
• InChIKey: UQLLWTOKWURTBJ-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-2-carboxamide
• IUPAC传统名: N-[1-(1-cyclobutylpiperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-[1-(1-cyclobutyl-4-piperidinyl)-2-(2-fluorophenyl)ethyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4724876
• LogD (pH = 7.4): 2.901954
• Log P: 4.797263
• 摩尔折射率: 113.1552 cm^3
• 极化性: 43.242546 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: -4.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6