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

• ChemBase编号: 478969
• 分子式: C27H39N5O3
• 平均质量: 481.63026
• 单一同位素质量: 481.30529013
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C(CCc1c[nH]c2c1cccc2)C)C)CCN1CCOCC1
• Canonical SMILES: CC(N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H39N5O3/c1-20(7-8-21-19-28-24-6-4-3-5-23(21)24)31-11-9-22(10-12-31)27(2)25(33)32(26(34)29-27)14-13-30-15-17-35-18-16-30/h3-6,19-20,22,28H,7-18H2,1-2H3,(H,29,34)
• InChIKey: JKAIAJPOUVCQHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.94
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 2.27

JChem

• 摩尔折射率: 137.238 cm^3
• 极化性: 54.419037 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.911742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4320047
• LogD (pH = 7.4): 0.42520952
• Log P: 2.6787686