5-methyl-3-(thiophen-3-ylmethyl)-5-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 393569
• 分子式: C21H20F3N3O3S
• 平均质量: 451.4620096
• 单一同位素质量: 451.11774718
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(cc(c(c2)F)F)F)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C21H20F3N3O3S/c1-21(19(29)27(20(30)25-21)10-12-4-7-31-11-12)13-2-5-26(6-3-13)18(28)14-8-16(23)17(24)9-15(14)22/h4,7-9,11,13H,2-3,5-6,10H2,1H3,(H,25,30)
• InChIKey: YLECAYUYTLOTGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(thiophen-3-ylmethyl)-5-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-3-(thiophen-3-ylmethyl)-5-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-methyl-3-(3-thienylmethyl)-5-[1-(2,4,5-trifluorobenzoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.1855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9196653
• LogD (pH = 7.4): 2.9189713
• Log P: 2.9196744
• 摩尔折射率: 107.9798 cm^3
• 极化性: 40.106674 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -7.02
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4