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

• ChemBase编号: 430777
• 分子式: C23H24FN3O4S
• 平均质量: 457.5177632
• 单一同位素质量: 457.14715548
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(sc2)C(=O)C)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C23H24FN3O4S/c1-14(28)19-11-16(13-32-19)20(29)26-9-7-17(8-10-26)23(2)21(30)27(22(31)25-23)12-15-3-5-18(24)6-4-15/h3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,31)
• InChIKey: HNPRCFQLYQBMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(5-acetyl-3-thienyl)carbonyl]-4-piperidinyl}-3-(4-fluorobenzyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.441445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3243525
• LogD (pH = 7.4): 2.3239672
• Log P: 2.3243573
• 摩尔折射率: 117.7339 cm^3
• 极化性: 44.33742 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -6.18
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5