2-(2,5-dioxoimidazolidin-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 687921
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C21H30N4O4/c1-23(20(27)15-25-19(26)12-22-21(25)28)13-16-6-5-10-24(14-16)11-9-17-7-3-4-8-18(17)29-2/h3-4,7-8,16H,5-6,9-15H2,1-2H3,(H,22,28)
• InChIKey: FOHZBXTZMRDWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.133316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.894701
• LogD (pH = 7.4): -1.275393
• Log P: 0.27627507
• 摩尔折射率: 109.6441 cm^3
• 极化性: 42.277596 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.58
• LOG S: -2.63
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8