5-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 322397
• 分子式: C21H27F2N3O3
• 平均质量: 407.4541864
• 单一同位素质量: 407.20204818
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)Cc2c(F)cccc2F)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C21H27F2N3O3/c1-13(2)6-9-21(19(28)24-20(29)25-21)14-7-10-26(11-8-14)18(27)12-15-16(22)4-3-5-17(15)23/h3-5,13-14H,6-12H2,1-2H3,(H2,24,25,28,29)
• InChIKey: OKLDTKJEUZXIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2,6-difluorophenyl)acetyl]-4-piperidinyl}-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.120255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.727215
• LogD (pH = 7.4): 2.7264087
• Log P: 2.7272255
• 摩尔折射率: 103.4743 cm^3
• 极化性: 39.5675 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 4.01
• LOG S: -4.92
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5