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

• ChemBase编号: 360368
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CC(CC)C)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC(CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C24H37N3O3/c1-5-18(3)17-26-14-12-20(13-15-26)24(6-2)22(28)27(23(29)25-24)16-11-19-7-9-21(30-4)10-8-19/h7-10,18,20H,5-6,11-17H2,1-4H3,(H,25,29)
• InChIKey: BAZWGHSDSGSGLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.692664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55250406
• LogD (pH = 7.4): 1.7091584
• Log P: 3.972442
• 摩尔折射率: 119.3705 cm^3
• 极化性: 46.63674 Å^3
• 极化表面积: 61.88 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: 4.41
• LOG S: -4.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6