1,3-dimethyl-5-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazolidine-2,4-dione

• ChemBase编号: 475935
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(no1)CC1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CC1C(=O)N(C(=O)N1C)C
• InChI: InChI=1S/C15H23N5O3/c1-18-6-4-10(5-7-18)8-12-16-13(23-17-12)9-11-14(21)20(3)15(22)19(11)2/h10-11H,4-9H2,1-3H3
• InChIKey: MHGKKBROKYCABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.547109
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7805774
• LogD (pH = 7.4): -1.0711908
• Log P: 0.38841808
• 摩尔折射率: 84.7657 cm^3
• 极化性: 31.8806 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.08
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4