2-(2,5-dioxoimidazolidin-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 347497
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CC1NC(=O)NC1=O)C
• InChI: InChI=1S/C21H30N4O4/c1-24(19(26)13-17-20(27)23-21(28)22-17)14-15-7-10-25(11-8-15)12-9-16-5-3-4-6-18(16)29-2/h3-6,15,17H,7-14H2,1-2H3,(H2,22,23,27,28)
• InChIKey: DUXWYRXPVWQBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(2,5-dioxo-4-imidazolidinyl)-N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.696859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6516194
• LogD (pH = 7.4): -0.9929287
• Log P: 0.14225216
• 摩尔折射率: 109.2909 cm^3
• 极化性: 42.277596 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.73
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7