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

• ChemBase编号: 607584
• 分子式: C25H37FN4O3
• 平均质量: 460.5846832
• 单一同位素质量: 460.28496928
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)C(C)(C)C)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C25H37FN4O3/c1-24(2,3)21(31)29-14-10-19(11-15-29)25(17-18-8-6-9-20(26)16-18)22(32)30(23(33)27-25)13-7-12-28(4)5/h6,8-9,16,19H,7,10-15,17H2,1-5H3,(H,27,33)
• InChIKey: FZXOAPTYFTZFFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.148513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5138322
• LogD (pH = 7.4): 0.917953
• Log P: 2.6988246
• 摩尔折射率: 126.364 cm^3
• 极化性: 48.69365 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: 1.28
• LOG S: -3.83
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7