3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 398742
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H21N3O5/c1-24-13-4-2-3-5-14(13)25-12-6-8-19(9-7-12)16(22)11-20-15(21)10-18-17(20)23/h2-5,12H,6-11H2,1H3,(H,18,23)
• InChIKey: YWAMSDLCBJYVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• 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
• Acid pKa: 11.891942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6136118
• LogD (pH = 7.4): -0.61362547
• Log P: -0.61361164

Provided by Chembridge

• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.06