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

• ChemBase编号: 494432
• 分子式: C27H36FN3O4
• 平均质量: 485.5908432
• 单一同位素质量: 485.26898487
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC2CCCCC2)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1CCOC1)C1CCN(CC1)C(=O)CC1CCCCC1
• InChI: InChI=1S/C27H36FN3O4/c28-22-8-6-20(7-9-22)17-27(25(33)31(26(34)29-27)23-12-15-35-18-23)21-10-13-30(14-11-21)24(32)16-19-4-2-1-3-5-19/h6-9,19,21,23H,1-5,10-18H2,(H,29,34)
• InChIKey: SCXUJQITNIHEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.806711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1348345
• LogD (pH = 7.4): 3.134669
• Log P: 3.1348374
• 摩尔折射率: 129.1645 cm^3
• 极化性: 50.115345 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.5
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6