3-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 725132
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C19H25N3O5/c1-19(2)17(24)22(18(25)20-19)12-16(23)21-10-8-15(9-11-21)27-14-6-4-13(26-3)5-7-14/h4-7,15H,8-12H2,1-3H3,(H,20,25)
• InChIKey: YUTDPMCSDUNZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.434569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.387918
• LogD (pH = 7.4): 0.38787887
• Log P: 0.3879185
• 摩尔折射率: 97.2976 cm^3
• 极化性: 37.863766 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: 1.55
• LOG S: -3.26
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5