3-(but-2-yn-1-yl)-5-[1-(3-phenylbutyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 443382
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CCC(c2ccccc2)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C30H37N3O2/c1-3-4-20-33-28(34)30(31-29(33)35,19-15-25-11-7-5-8-12-25)27-17-22-32(23-18-27)21-16-24(2)26-13-9-6-10-14-26/h5-14,24,27H,15-23H2,1-2H3,(H,31,35)
• InChIKey: SENSPBHKTCPFKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.665943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.432504
• LogD (pH = 7.4): 3.7234085
• Log P: 5.815715
• 摩尔折射率: 141.4887 cm^3
• 极化性: 54.399433 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -7.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 10