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

• ChemBase编号: 545421
• 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)CC(C)C)CC1)CCCN(C)C
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCCN(C)C)Cc1ccccc1C)C
• InChI: InChI=1S/C26H40N4O3/c1-19(2)17-23(31)29-15-11-22(12-16-29)26(18-21-10-7-6-9-20(21)3)24(32)30(25(33)27-26)14-8-13-28(4)5/h6-7,9-10,19,22H,8,11-18H2,1-5H3,(H,27,33)
• InChIKey: PUXVGWNWMSLCJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-[1-(3-methylbutanoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[1-(3-methylbutanoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-(2-methylbenzyl)-5-[1-(3-methylbutanoyl)-4-piperidinyl]-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): -0.5105349
• LogD (pH = 7.4): 0.9213189
• Log P: 2.8129547
• 摩尔折射率: 131.2629 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.18
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7