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

• ChemBase编号: 392768
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)C2(CC2)C)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)C1(C)CC1)C
• InChI: InChI=1S/C26H38N4O3/c1-19-8-5-6-9-20(19)18-26(23(32)30(24(33)27-26)15-7-14-28(3)4)21-10-16-29(17-11-21)22(31)25(2)12-13-25/h5-6,8-9,21H,7,10-18H2,1-4H3,(H,27,33)
• InChIKey: BYPBAAWCPQXACN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.752231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60684806
• LogD (pH = 7.4): 0.82500297
• Log P: 2.7166414
• 摩尔折射率: 129.3866 cm^3
• 极化性: 50.050743 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: 1.22
• LOG S: -3.56
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7