3-(but-2-yn-1-yl)-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 684768
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C30H34N4O2/c1-2-3-18-34-28(35)30(32-29(34)36,17-9-12-23-10-5-4-6-11-23)25-15-19-33(20-16-25)22-26-21-24-13-7-8-14-27(24)31-26/h4-8,10-11,13-14,21,25,31H,9,12,15-20,22H2,1H3,(H,32,36)
• InChIKey: UFZIGESBCAFMKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.684431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4915075
• LogD (pH = 7.4): 4.2592235
• Log P: 5.2587976
• 摩尔折射率: 143.1491 cm^3
• 极化性: 55.929153 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.51
• LOG S: -6.45
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 9