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

• ChemBase编号: 357563
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1(C(=O)NCC1=O)Cc1nc(no1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H23N5O3/c1-2-5-19-6-3-11(4-7-19)8-12-17-13(23-18-12)10-20-14(21)9-16-15(20)22/h11H,2-10H2,1H3,(H,16,22)
• InChIKey: PFYXIUXCBLHZRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.306657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8259935
• LogD (pH = 7.4): -1.3794656
• Log P: 0.5088385
• 摩尔折射率: 84.6969 cm^3
• 极化性: 31.879782 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.14
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6