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

• ChemBase编号: 406624
• 分子式: C21H21F2N3O3S
• 平均质量: 433.4715464
• 单一同位素质量: 433.12716899
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(cc(c2)F)F)CC1)C)Cc1cscc1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C21H21F2N3O3S/c1-21(19(28)26(20(29)24-21)11-13-4-7-30-12-13)15-2-5-25(6-3-15)18(27)14-8-16(22)10-17(23)9-14/h4,7-10,12,15H,2-3,5-6,11H2,1H3,(H,24,29)
• InChIKey: ZLBWAKVWPYRGBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.569479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7769687
• LogD (pH = 7.4): 2.776682
• Log P: 2.7769723
• 摩尔折射率: 107.7634 cm^3
• 极化性: 40.308598 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -6.42
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4