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

• ChemBase编号: 447314
• 分子式: C25H33ClN4O4
• 平均质量: 489.00692
• 单一同位素质量: 488.21903324
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2(CC2)c2ccc(cc2)Cl)CC1)C)CCN1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1
• InChI: InChI=1S/C25H33ClN4O4/c1-24(21(31)30(23(33)27-24)13-12-28-14-16-34-17-15-28)18-6-10-29(11-7-18)22(32)25(8-9-25)19-2-4-20(26)5-3-19/h2-5,18H,6-17H2,1H3,(H,27,33)
• InChIKey: PLAVPRAMILNQMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.520202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3096331
• LogD (pH = 7.4): 1.9850249
• Log P: 2.0062823
• 摩尔折射率: 128.8353 cm^3
• 极化性: 50.166832 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: 2.89
• LOG S: -4.22
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6