5-[(4-fluorophenyl)methyl]-5-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 416290
• 分子式: C25H28FN3O4S
• 平均质量: 485.5709232
• 单一同位素质量: 485.17845561
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(ccs2)C)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1COCC1)C1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C25H28FN3O4S/c1-16-9-13-34-21(16)22(30)28-10-6-18(7-11-28)25(14-17-2-4-19(26)5-3-17)23(31)29(24(32)27-25)20-8-12-33-15-20/h2-5,9,13,18,20H,6-8,10-12,14-15H2,1H3,(H,27,32)
• InChIKey: KACLSDZSMXAVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}-3-(tetrahydro-3-furanyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.658969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1132078
• LogD (pH = 7.4): 3.1129744
• Log P: 3.113211
• 摩尔折射率: 125.9888 cm^3
• 极化性: 47.819477 Å^3
• 极化表面积: 78.95 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: 1.4
• LOG S: -5.54
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5