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

• ChemBase编号: 499642
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)c2cocc2)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)c1cocc1)C
• InChI: InChI=1S/C26H34N4O4/c1-19-7-4-5-8-20(19)17-26(24(32)30(25(33)27-26)13-6-12-28(2)3)22-9-14-29(15-10-22)23(31)21-11-16-34-18-21/h4-5,7-8,11,16,18,22H,6,9-10,12-15,17H2,1-3H3,(H,27,33)
• InChIKey: SKGWFQBPUNWYFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.275706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94823176
• LogD (pH = 7.4): 0.48357612
• Log P: 2.2726164
• 摩尔折射率: 130.6703 cm^3
• 极化性: 49.674175 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.05
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 7