3-[2-(dimethylamino)ethyl]-5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 418821
• 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)c2cc(cc(c2)C)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C26H40N4O3/c1-18(2)7-10-26(24(32)30(25(33)27-26)14-13-28(5)6)22-8-11-29(12-9-22)23(31)21-16-19(3)15-20(4)17-21/h15-18,22H,7-14H2,1-6H3,(H,27,33)
• InChIKey: FGUSCXZDCAAATG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.546789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83701247
• LogD (pH = 7.4): 2.5841823
• Log P: 3.7308195
• 摩尔折射率: 131.9883 cm^3
• 极化性: 50.48426 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: 2.75
• LOG S: -5.8
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6