5-[1-(but-2-ynoyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 817433
• 分子式: C24H31FN4O3
• 平均质量: 442.5263432
• 单一同位素质量: 442.23801909
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)C#CC)CC1)CCCN(C)C
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C1(Cc2cccc(c2)F)NC(=O)N(C1=O)CCCN(C)C
• InChI: InChI=1S/C24H31FN4O3/c1-4-7-21(30)28-14-10-19(11-15-28)24(17-18-8-5-9-20(25)16-18)22(31)29(23(32)26-24)13-6-12-27(2)3/h5,8-9,16,19H,6,10-15,17H2,1-3H3,(H,26,32)
• InChIKey: WAIXOOKOLNCVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(but-2-ynoyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(but-2-ynoyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2-butynoyl)-4-piperidinyl]-3-[3-(dimethylamino)propyl]-5-(3-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.856243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0716096
• LogD (pH = 7.4): 0.36008665
• Log P: 2.110916
• 摩尔折射率: 121.3027 cm^3
• 极化性: 45.769688 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.79
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7