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

• ChemBase编号: 598583
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC2=CCCCC2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C26H35N3O4/c1-26(21-13-15-28(16-14-21)23(30)18-20-6-4-3-5-7-20)24(31)29(25(32)27-26)17-12-19-8-10-22(33-2)11-9-19/h6,8-11,21H,3-5,7,12-18H2,1-2H3,(H,27,32)
• InChIKey: KNEPNDFBBLXQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.396734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8844652
• LogD (pH = 7.4): 2.884423
• Log P: 2.8844662
• 摩尔折射率: 127.3998 cm^3
• 极化性: 49.041718 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.86
• LOG S: -6.29
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6