5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 861826
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3nccnc3ccc2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C28H33N5O3/c1-3-28(26(34)33(27(35)31-28)18-11-20-7-9-23(36-2)10-8-20)22-12-16-32(17-13-22)19-21-5-4-6-24-25(21)30-15-14-29-24/h4-10,14-15,22H,3,11-13,16-19H2,1-2H3,(H,31,35)
• InChIKey: KWFCZQCHPFWGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(5-quinoxalinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.339134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30997288
• LogD (pH = 7.4): 2.015857
• Log P: 3.3338757
• 摩尔折射率: 137.0303 cm^3
• 极化性: 54.59188 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.1
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6