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

• ChemBase编号: 392170
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN4O3/c23-19-6-2-1-4-16(19)12-26-11-3-5-17(13-26)24-21(29)15-7-9-18(10-8-15)27-14-20(28)25-22(27)30/h1-2,4,6-10,17H,3,5,11-14H2,(H,24,29)(H,25,28,30)
• InChIKey: ZMWVFCBIRRLIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.06954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22079627
• LogD (pH = 7.4): 1.6606206
• Log P: 1.7664746
• 摩尔折射率: 109.7548 cm^3
• 极化性: 41.50215 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.87
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5