3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 380813
• 分子式: C23H24FN3O3S
• 平均质量: 441.5183632
• 单一同位素质量: 441.15224086
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2sccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C23H24FN3O3S/c1-23(21(29)27(22(30)25-23)15-16-4-6-18(24)7-5-16)17-10-12-26(13-11-17)20(28)9-8-19-3-2-14-31-19/h2-9,14,17H,10-13,15H2,1H3,(H,25,30)/b9-8+
• InChIKey: RKRAWNWFDQVNTD-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-methyl-5-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.86349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2719648
• LogD (pH = 7.4): 3.2718198
• Log P: 3.2719674
• 摩尔折射率: 117.0768 cm^3
• 极化性: 44.23491 Å^3
• 极化表面积: 69.72 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: 3.1
• LOG S: -6.81
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5