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

• ChemBase编号: 851337
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H32N4O4/c1-28(26(34)32(27(35)30-28)16-11-19-7-9-22(36-2)10-8-19)21-12-14-31(15-13-21)25(33)17-20-18-29-24-6-4-3-5-23(20)24/h3-10,18,21,29H,11-17H2,1-2H3,(H,30,35)
• InChIKey: DYJNNBKDQVHVCF-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}-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.45308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9210434
• LogD (pH = 7.4): 2.921006
• Log P: 2.9210439
• 摩尔折射率: 136.5809 cm^3
• 极化性: 53.74518 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -6.61
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6