5-[1-(furan-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 663022
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cocc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1cocc1)C
• InChI: InChI=1S/C24H30N4O4/c1-17(2)6-10-24(19-7-12-27(13-8-19)21(29)18-9-14-32-16-18)22(30)28(23(31)26-24)15-20-5-3-4-11-25-20/h3-5,9,11,14,16-17,19H,6-8,10,12-13,15H2,1-2H3,(H,26,31)
• InChIKey: AUUDSBQGULQXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(furan-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-furoyl)-4-piperidinyl]-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.011741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3967645
• LogD (pH = 7.4): 2.4135258
• Log P: 2.4138503
• 摩尔折射率: 118.3337 cm^3
• 极化性: 45.505886 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.28
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6