5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 385591
• 分子式: C25H35N3O6
• 平均质量: 473.5619
• 单一同位素质量: 473.25258586
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H35N3O6/c1-7-25(23(30)28(15-16(2)3)24(31)26-25)18-8-10-27(11-9-18)21(29)14-17-12-19(32-4)22(34-6)20(13-17)33-5/h12-13,18H,2,7-11,14-15H2,1,3-6H3,(H,26,31)
• InChIKey: QWUNERAOEIMAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-{1-[(3,4,5-trimethoxyphenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.39125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.990938
• LogD (pH = 7.4): 1.9908947
• Log P: 1.9909385
• 摩尔折射率: 127.0219 cm^3
• 极化性: 49.32246 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.63
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5