5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 344230
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2=CC(=O)CC(O2)(C)C)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C26H34N4O5/c1-4-11-26(23(33)30(24(34)28-26)15-10-19-7-5-6-12-27-19)18-8-13-29(14-9-18)22(32)21-16-20(31)17-25(2,3)35-21/h5-7,12,16,18H,4,8-11,13-15,17H2,1-3H3,(H,28,34)
• InChIKey: APXLAJFVXSYLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-4-piperidinyl}-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.138464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.622644
• LogD (pH = 7.4): 1.6659131
• Log P: 1.6665754
• 摩尔折射率: 130.1299 cm^3
• 极化性: 50.114273 Å^3
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.87
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 5