5-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 350200
• 分子式: C22H22F2N4O3
• 平均质量: 428.4318864
• 单一同位素质量: 428.16599702
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(c(F)ccc2)F)CC1)C)Cc1ccncc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccncc1)(C)C1CCN(CC1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C22H22F2N4O3/c1-22(20(30)28(21(31)26-22)13-14-5-9-25-10-6-14)15-7-11-27(12-8-15)19(29)16-3-2-4-17(23)18(16)24/h2-6,9-10,15H,7-8,11-13H2,1H3,(H,26,31)
• InChIKey: GJQIFARGOXESMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-difluorobenzoyl)-4-piperidinyl]-5-methyl-3-(4-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.254604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6694119
• LogD (pH = 7.4): 1.7766397
• Log P: 1.778858
• 摩尔折射率: 108.5007 cm^3
• 极化性: 40.70388 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -6.0
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4