3-(but-2-yn-1-yl)-5-[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 632407
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc[nH]c2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1c[nH]cn1
• InChI: InChI=1S/C25H29N5O3/c1-2-3-14-30-23(32)25(28-24(30)33,13-7-10-19-8-5-4-6-9-19)20-11-15-29(16-12-20)22(31)21-17-26-18-27-21/h4-6,8-9,17-18,20H,7,10-16H2,1H3,(H,26,27)(H,28,33)
• InChIKey: AKPZZIWRQGBDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(1H-imidazol-4-ylcarbonyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -5.88

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.753326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.857228
• LogD (pH = 7.4): 2.8637369
• Log P: 2.8640106
• 摩尔折射率: 125.097 cm^3
• 极化性: 47.0129 Å^3
• 极化表面积: 98.4 Å^2