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

• ChemBase编号: 481806
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c([nH]c3c2cccc3)C)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H35N5O4/c1-18-21(20-5-3-4-6-22(20)27-18)17-23(32)30-9-7-19(8-10-30)26(2)24(33)31(25(34)28-26)12-11-29-13-15-35-16-14-29/h3-6,19,27H,7-17H2,1-2H3,(H,28,34)
• InChIKey: UDNQLPVXVYVRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.566418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36863717
• LogD (pH = 7.4): 1.0440322
• Log P: 1.0652862
• 摩尔折射率: 132.9934 cm^3
• 极化性: 52.25875 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: 2.28
• LOG S: -4.37
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6