5-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 451303
• 分子式: C24H34N4O5
• 平均质量: 458.55056
• 单一同位素质量: 458.25292021
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(OC)cccc2)CC1)C)CCN1CCOCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1
• InChI: InChI=1S/C24H34N4O5/c1-24(22(30)28(23(31)25-24)12-11-26-13-15-33-16-14-26)19-7-9-27(10-8-19)21(29)17-18-5-3-4-6-20(18)32-2/h3-6,19H,7-17H2,1-2H3,(H,25,31)
• InChIKey: KVYORBJBCZRFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2-methoxyphenyl)acetyl]-4-piperidinyl}-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.389762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08735765
• LogD (pH = 7.4): 0.58802253
• Log P: 0.6092916
• 摩尔折射率: 123.2204 cm^3
• 极化性: 47.85384 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.1
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6