5-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 340315
• 分子式: C21H27F2N3O2
• 平均质量: 391.4547864
• 单一同位素质量: 391.20713356
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)F)F)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H27F2N3O2/c1-4-21(19(27)26(12-14(2)3)20(28)24-21)16-7-9-25(10-8-16)13-15-5-6-17(22)18(23)11-15/h5-6,11,16H,2,4,7-10,12-13H2,1,3H3,(H,24,28)
• InChIKey: ZIGJRAWHHAOJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(3,4-difluorobenzyl)-4-piperidinyl]-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.15362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3887862
• LogD (pH = 7.4): 3.039272
• Log P: 3.412595
• 摩尔折射率: 103.6846 cm^3
• 极化性: 39.559643 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.53
• LOG S: -4.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5