5-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 531361
• 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(Cc2nc([nH]c2)CCCC)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H39N5O3/c1-4-6-7-24-28-18-22(29-24)19-31-15-13-21(14-16-31)27(5-2)25(33)32(26(34)30-27)17-12-20-8-10-23(35-3)11-9-20/h8-11,18,21H,4-7,12-17,19H2,1-3H3,(H,28,29)(H,30,34)
• InChIKey: MUPVSPOCCUTOKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.308575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8431535
• LogD (pH = 7.4): 3.3564098
• Log P: 3.683783
• 摩尔折射率: 136.3401 cm^3
• 极化性: 52.968445 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.9
• LOG S: -5.77
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7