3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 348087
• 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)(CCC(C)C)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C26H40N4O3/c1-19(2)9-12-26(24(32)30(25(33)27-26)16-15-28(4)5)22-10-13-29(14-11-22)23(31)18-21-8-6-7-20(3)17-21/h6-8,17,19,22H,9-16,18H2,1-5H3,(H,27,33)
• InChIKey: ODWSEXMVASZFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[(3-methylphenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.772536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3037561
• LogD (pH = 7.4): 2.0509439
• Log P: 3.1975636
• 摩尔折射率: 130.9985 cm^3
• 极化性: 50.77633 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: 4.17
• LOG S: -5.05
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7