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

• ChemBase编号: 558061
• 分子式: C26H40N4O3
• 平均质量: 456.6208
• 单一同位素质量: 456.31004116
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)C(C)(C)C)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C26H40N4O3/c1-19-10-7-8-11-20(19)18-26(21-12-16-29(17-13-21)22(31)25(2,3)4)23(32)30(24(33)27-26)15-9-14-28(5)6/h7-8,10-11,21H,9,12-18H2,1-6H3,(H,27,33)
• InChIKey: PBSBEFSDQFWCJE-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-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-[1-(2,2-dimethylpropanoyl)-4-piperidinyl]-5-(2-methylbenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.821832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14312267
• LogD (pH = 7.4): 1.2887317
• Log P: 3.1803675
• 摩尔折射率: 131.1888 cm^3
• 极化性: 50.777405 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: 1.58
• LOG S: -3.62
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7