5-{1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl}-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 321896
• 分子式: C26H29F2N3O4
• 平均质量: 485.5229664
• 单一同位素质量: 485.21261286
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(c(F)ccc2)F)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H29F2N3O4/c1-26(24(33)31(25(34)29-26)15-10-17-6-8-20(35-2)9-7-17)19-11-13-30(14-12-19)22(32)16-18-4-3-5-21(27)23(18)28/h3-9,19H,10-16H2,1-2H3,(H,29,34)
• InChIKey: QWXPKYWKLMJRAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.949708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1076841
• LogD (pH = 7.4): 3.1075647
• Log P: 3.1076858
• 摩尔折射率: 125.9272 cm^3
• 极化性: 47.962082 Å^3
• 极化表面积: 78.95 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: 4.45
• LOG S: -6.5
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6