5-(2-phenylethyl)-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 329278
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)CCc3ccccc3)CC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C26H31N3O6/c1-33-20-10-9-19(21(34-2)22(20)35-3)23(30)29-15-12-18(13-16-29)26(24(31)27-25(32)28-26)14-11-17-7-5-4-6-8-17/h4-10,18H,11-16H2,1-3H3,(H2,27,28,31,32)
• InChIKey: CZABYSRINNAMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylethyl)-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-phenylethyl)-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-phenylethyl)-5-[1-(2,3,4-trimethoxybenzoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.143042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3908486
• LogD (pH = 7.4): 2.3900836
• Log P: 2.3908587
• 摩尔折射率: 129.3251 cm^3
• 极化性: 49.735863 Å^3
• 极化表面积: 106.2 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: 2
• Log P: 1.27
• LOG S: -5.2
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 5