3-(but-2-yn-1-yl)-5-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 334648
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2cc(O)ccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C27H31N3O3/c1-2-3-16-30-25(32)27(28-26(30)33,15-12-21-8-5-4-6-9-21)23-13-17-29(18-14-23)20-22-10-7-11-24(31)19-22/h4-11,19,23,31H,12-18,20H2,1H3,(H,28,33)
• InChIKey: OOCFUQCSHUEVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(3-hydroxybenzyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.4456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8857034
• LogD (pH = 7.4): 3.654005
• Log P: 4.285682
• 摩尔折射率: 129.565 cm^3
• 极化性: 49.53602 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -5.78
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8