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

• ChemBase编号: 481629
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C29H36N4O2/c1-4-5-19-33-27(34)29(30-28(33)35,18-15-23-9-7-6-8-10-23)25-16-20-32(21-17-25)22-24-11-13-26(14-12-24)31(2)3/h6-14,25H,15-22H2,1-3H3,(H,30,35)
• InChIKey: YZRCGWMVYIGPSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.653435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8212795
• LogD (pH = 7.4): 3.5259745
• Log P: 4.9035096
• 摩尔折射率: 142.0127 cm^3
• 极化性: 53.761818 Å^3
• 极化表面积: 55.89 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: 4.16
• LOG S: -6.91
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8