5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 479039
• 分子式: C23H34FN3O2S
• 平均质量: 435.5983632
• 单一同位素质量: 435.23557656
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC1)CCCSC)CC(C)C
• Canonical SMILES: CSCCCN1CCC(CC1)C1(Cc2cccc(c2)F)NC(=O)N(C1=O)CC(C)C
• InChI: InChI=1S/C23H34FN3O2S/c1-17(2)16-27-21(28)23(25-22(27)29,15-18-6-4-7-20(24)14-18)19-8-11-26(12-9-19)10-5-13-30-3/h4,6-7,14,17,19H,5,8-13,15-16H2,1-3H3,(H,25,29)
• InChIKey: GEIATZWXLDREKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-3-isobutyl-5-{1-[3-(methylthio)propyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.058451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65641063
• LogD (pH = 7.4): 2.1275363
• Log P: 3.8491032
• 摩尔折射率: 121.0874 cm^3
• 极化性: 46.84117 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.35
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7