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

• ChemBase编号: 411217
• 分子式: C24H32N4O6
• 平均质量: 472.53408
• 单一同位素质量: 472.23218476
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H32N4O6/c1-24(22(30)28(23(31)25-24)9-8-26-10-12-32-13-11-26)18-4-6-27(7-5-18)21(29)15-17-2-3-19-20(14-17)34-16-33-19/h2-3,14,18H,4-13,15-16H2,1H3,(H,25,31)
• InChIKey: NVMNQVDDTQNIPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.451625
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3064528
• LogD (pH = 7.4): 0.36893326
• Log P: 0.39019635
• 摩尔折射率: 122.5241 cm^3
• 极化性: 47.843826 Å^3
• 极化表面积: 100.65 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: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.54
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 6