5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 665666
• 分子式: C28H28FN3O2S
• 平均质量: 489.6042232
• 单一同位素质量: 489.18862637
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2sc3c(c2)cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C28H28FN3O2S/c1-2-3-13-32-26(33)28(30-27(32)34,18-20-7-6-9-23(29)16-20)22-11-14-31(15-12-22)19-24-17-21-8-4-5-10-25(21)35-24/h4-10,16-17,22H,11-15,18-19H2,1H3,(H,30,34)
• InChIKey: PQJKLLOCJCKHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.808716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2811968
• LogD (pH = 7.4): 3.8548393
• Log P: 5.3889008
• 摩尔折射率: 136.3237 cm^3
• 极化性: 52.903812 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7