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

• ChemBase编号: 647597
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C17H21N3O5/c1-24-13-4-2-3-5-14(13)25-12-6-8-19(9-7-12)16(22)11-20-10-15(21)18-17(20)23/h2-5,12H,6-11H2,1H3,(H,18,21,23)
• InChIKey: SUOXPOOZPZZWSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61364436
• LogD (pH = 7.4): -0.6162042
• Log P: -0.61361164
• 摩尔折射率: 88.0904 cm^3
• 极化性: 34.207844 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 0.5
• LOG S: -2.16
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5