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

• ChemBase编号: 362614
• 分子式: C25H26FN3O2S
• 平均质量: 451.5562432
• 单一同位素质量: 451.17297631
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc3c(c2)cccc3)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H26FN3O2S/c1-25(23(30)29(24(31)27-25)15-17-6-8-20(26)9-7-17)19-10-12-28(13-11-19)16-21-14-18-4-2-3-5-22(18)32-21/h2-9,14,19H,10-13,15-16H2,1H3,(H,27,31)
• InChIKey: JHLHOEYAWHPSSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.985157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.271086
• LogD (pH = 7.4): 2.8301926
• Log P: 4.410694
• 摩尔折射率: 123.2363 cm^3
• 极化性: 48.475792 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.29
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5