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

• ChemBase编号: 822638
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H33N5O4/c1-25(23(32)30(24(33)27-25)11-10-28-12-14-34-15-13-28)19-6-8-29(9-7-19)22(31)16-18-17-26-21-5-3-2-4-20(18)21/h2-5,17,19,26H,6-16H2,1H3,(H,27,33)
• InChIKey: GPIDBTWYAVZGSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.636702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16907597
• LogD (pH = 7.4): 0.8444754
• Log P: 0.86572486
• 摩尔折射率: 127.8437 cm^3
• 极化性: 50.49779 Å^3
• 极化表面积: 97.98 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: 2
• Log P: 1.83
• LOG S: -3.91
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6