N-{1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 502858
• 分子式: C26H34FN3O2S
• 平均质量: 471.6304632
• 单一同位素质量: 471.23557656
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(C2CCN(C(=O)C)CC2)CC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C1CCN(CC1)C(=O)C)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C26H34FN3O2S/c1-19(31)29-15-11-22(12-16-29)30-13-9-20(10-14-30)24(18-21-6-3-4-7-23(21)27)28(2)26(32)25-8-5-17-33-25/h3-8,17,20,22,24H,9-16,18H2,1-2H3
• InChIKey: PUAUXIVNJOBNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide
• 别名: N-[1-(1'-acetyl-1,4'-bipiperidin-4-yl)-2-(2-fluorophenyl)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): -0.15216327
• LogD (pH = 7.4): 1.3312651
• Log P: 3.1408303
• 摩尔折射率: 131.0653 cm^3
• 极化性: 49.992424 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6