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

• ChemBase编号: 329339
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(ccc2)C)CC1)C)CCN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1
• InChI: InChI=1S/C24H34N4O4/c1-18-4-3-5-19(16-18)17-21(29)27-8-6-20(7-9-27)24(2)22(30)28(23(31)25-24)11-10-26-12-14-32-15-13-26/h3-5,16,20H,6-15,17H2,1-2H3,(H,25,31)
• InChIKey: UJFDYJGJYXPSSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.607795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5837353
• LogD (pH = 7.4): 1.259133
• Log P: 1.2803843
• 摩尔折射率: 121.7984 cm^3
• 极化性: 47.07874 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.62
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6