3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 337384
• 分子式: C25H32FN3O4
• 平均质量: 457.5376832
• 单一同位素质量: 457.23768474
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(=O)CC(C)C)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)CC1CC1)C
• InChI: InChI=1S/C25H32FN3O4/c1-16(2)13-21(30)22(31)28-11-9-19(10-12-28)25(14-17-5-7-20(26)8-6-17)23(32)29(24(33)27-25)15-18-3-4-18/h5-8,16,18-19H,3-4,9-15H2,1-2H3,(H,27,33)
• InChIKey: RJYYKZPYVWFSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(cyclopropylmethyl)-5-(4-fluorobenzyl)-5-[1-(4-methyl-2-oxopentanoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.731432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4334252
• LogD (pH = 7.4): 3.4332278
• Log P: 3.4334278
• 摩尔折射率: 120.8416 cm^3
• 极化性: 46.55535 Å^3
• 极化表面积: 86.79 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: 2.98
• LOG S: -5.3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 7