5-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 529178
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C17H21N3O5/c1-24-13-4-2-3-5-14(13)25-11-6-8-20(9-7-11)15(21)10-12-16(22)19-17(23)18-12/h2-5,11-12H,6-10H2,1H3,(H2,18,19,22,23)
• InChIKey: GVOSTHIVNXZBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.624791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38835093
• LogD (pH = 7.4): -0.39086965
• Log P: -0.38831866
• 摩尔折射率: 87.6384 cm^3
• 极化性: 34.207844 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.21
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5