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

• ChemBase编号: 769869
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4O3/c1-23(19(27)14-25-13-18(26)22-20(25)28)11-15-5-4-9-24(12-15)10-8-16-6-2-3-7-17(16)21/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,22,26,28)
• InChIKey: JZAFRVUQJBJYOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.661987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4122941
• LogD (pH = 7.4): -0.69528806
• Log P: 0.32450312
• 摩尔折射率: 103.3973 cm^3
• 极化性: 39.453705 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.77
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7