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

• ChemBase编号: 367175
• 分子式: C21H22FN3O3S
• 平均质量: 415.4810832
• 单一同位素质量: 415.1365908
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)F)CC1)C)Cc1cscc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C21H22FN3O3S/c1-21(19(27)25(20(28)23-21)12-14-8-11-29-13-14)16-6-9-24(10-7-16)18(26)15-2-4-17(22)5-3-15/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,23,28)
• InChIKey: HFOZILGENSLHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.126946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6342692
• LogD (pH = 7.4): 2.6341898
• Log P: 2.6342704
• 摩尔折射率: 107.547 cm^3
• 极化性: 40.54221 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: 2.08
• LOG S: -6.06
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4