N-({1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 365614
• 分子式: C18H21FN4O4
• 平均质量: 376.3821432
• 单一同位素质量: 376.15468339
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: O=C1CN(C(=O)N1)CC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O4/c19-14-5-3-13(4-6-14)17(26)20-8-12-2-1-7-22(9-12)16(25)11-23-10-15(24)21-18(23)27/h3-6,12H,1-2,7-11H2,(H,20,26)(H,21,24,27)
• InChIKey: AOIVIVFWPAAFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-({1-[(2,4-dioxoimidazolidin-1-yl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.617742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57912636
• LogD (pH = 7.4): -0.5816859
• Log P: -0.57909334
• 摩尔折射率: 94.0747 cm^3
• 极化性: 35.430836 Å^3
• 极化表面积: 98.82 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.44
• 极化表面积: 98.82 Å^2