5-[1-(2-phenoxyacetyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 695991
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)COc2ccccc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C26H32N4O4/c1-2-14-26(24(32)30(25(33)28-26)18-13-21-8-6-7-15-27-21)20-11-16-29(17-12-20)23(31)19-34-22-9-4-3-5-10-22/h3-10,15,20H,2,11-14,16-19H2,1H3,(H,28,33)
• InChIKey: YGUCWEGWQWFDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-phenoxyacetyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-phenoxyacetyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(phenoxyacetyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.222719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3978283
• LogD (pH = 7.4): 2.4411104
• Log P: 2.4417589
• 摩尔折射率: 126.6617 cm^3
• 极化性: 49.506565 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.29
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7