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

• ChemBase编号: 324250
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C/C=C/C(C)C)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C/C=C/C(C)C
• InChI: InChI=1S/C26H35N3O2/c1-4-5-18-29-24(30)26(27-25(29)31,16-13-22-11-7-6-8-12-22)23-14-19-28(20-15-23)17-9-10-21(2)3/h6-12,21,23H,13-20H2,1-3H3,(H,27,31)/b10-9+
• InChIKey: FVDBHPOKDQQUHN-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.570476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.997343
• LogD (pH = 7.4): 3.7372787
• Log P: 4.9204655
• 摩尔折射率: 126.9573 cm^3
• 极化性: 48.31379 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8