N-{5-[(4-{1-[(4-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]thiophen-2-yl}acetamide

• ChemBase编号: 532326
• 分子式: C23H27FN4O3S
• 平均质量: 458.5488832
• 单一同位素质量: 458.17878996
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc(NC(=O)C)cc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN4O3S/c1-15(29)25-20-8-7-19(32-20)14-27-11-9-17(10-12-27)23(2)21(30)28(22(31)26-23)13-16-3-5-18(24)6-4-16/h3-8,17H,9-14H2,1-2H3,(H,25,29)(H,26,31)
• InChIKey: XALGUILMMFUUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(4-{1-[(4-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]thiophen-2-yl}acetamide
• IUPAC传统名: N-{5-[(4-{1-[(4-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]thiophen-2-yl}acetamide
• 别名: N-[5-({4-[1-(4-fluorobenzyl)-4-methyl-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}methyl)-2-thienyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.621082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20629704
• LogD (pH = 7.4): 1.9797244
• Log P: 2.8138206
• 摩尔折射率: 121.0249 cm^3
• 极化性: 45.936188 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -5.44
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6