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

• ChemBase编号: 413060
• 分子式: C26H30F2N4O3
• 平均质量: 484.5382064
• 单一同位素质量: 484.22859728
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(c(F)ccc2)F)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C26H30F2N4O3/c1-17(2)9-12-26(24(34)32(25(35)30-26)16-19-6-3-4-13-29-19)18-10-14-31(15-11-18)23(33)20-7-5-8-21(27)22(20)28/h3-8,13,17-18H,9-12,14-16H2,1-2H3,(H,30,35)
• InChIKey: WOSASSZTJRCDNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.432422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.541919
• LogD (pH = 7.4): 3.5583906
• Log P: 3.5590086
• 摩尔折射率: 126.2531 cm^3
• 极化性: 48.010807 Å^3
• 极化表面积: 82.61 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: 3.02
• LOG S: -7.35
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6