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

• ChemBase编号: 510392
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)CCC)CC1)CCCN(C)C
• Canonical SMILES: CCCC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCCN(C)C)Cc1ccccc1C
• InChI: InChI=1S/C25H38N4O3/c1-5-9-22(30)28-16-12-21(13-17-28)25(18-20-11-7-6-10-19(20)2)23(31)29(24(32)26-25)15-8-14-27(3)4/h6-7,10-11,21H,5,8-9,12-18H2,1-4H3,(H,26,32)
• InChIKey: GBKXYNAHKHQBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-butanoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-butanoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-(1-butyryl-4-piperidinyl)-3-[3-(dimethylamino)propyl]-5-(2-methylbenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.796881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7975537
• LogD (pH = 7.4): 0.6342986
• Log P: 2.5259354
• 摩尔折射率: 126.7143 cm^3
• 极化性: 48.936848 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.68
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6