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

• ChemBase编号: 315242
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)C#CC)CC1)Cc1ncccc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)Cc1ccccn1
• InChI: InChI=1S/C23H30N4O3/c1-4-7-20(28)26-14-10-18(11-15-26)23(12-9-17(2)3)21(29)27(22(30)25-23)16-19-8-5-6-13-24-19/h5-6,8,13,17-18H,9-12,14-16H2,1-3H3,(H,25,30)
• InChIKey: AEDGRLXGXRUDBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.252826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6440907
• LogD (pH = 7.4): 2.660896
• Log P: 2.661176
• 摩尔折射率: 113.7909 cm^3
• 极化性: 43.66353 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.84
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6