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

• ChemBase编号: 356022
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2ccc(cc2)OCCO)CC1)CC#CC
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CC#CC
• InChI: InChI=1S/C29H35N3O4/c1-2-3-17-32-27(34)29(30-28(32)35,16-13-23-7-5-4-6-8-23)25-14-18-31(19-15-25)22-24-9-11-26(12-10-24)36-21-20-33/h4-12,25,33H,13-22H2,1H3,(H,30,35)
• InChIKey: LKRVRGRORGLTQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1377455
• LogD (pH = 7.4): 2.9002848
• Log P: 3.9476926
• 摩尔折射率: 140.3396 cm^3
• 极化性: 53.91026 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.81
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 11