5-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 385589
• 分子式: C25H30FN3O4S
• 平均质量: 487.5868032
• 单一同位素质量: 487.19410568
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(c(cc2)OC)F)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C25H30FN3O4S/c1-3-11-25(23(31)29(24(32)27-25)14-10-19-5-4-15-34-19)18-8-12-28(13-9-18)22(30)17-6-7-21(33-2)20(26)16-17/h4-7,15-16,18H,3,8-14H2,1-2H3,(H,27,32)
• InChIKey: YXHCUQYWFARBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3-fluoro-4-methoxybenzoyl)-4-piperidinyl]-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.966437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8647892
• LogD (pH = 7.4): 3.8646743
• Log P: 3.864791
• 摩尔折射率: 127.7847 cm^3
• 极化性: 48.57989 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -6.79
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5