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

• ChemBase编号: 337343
• 分子式: C27H38FN3O3
• 平均质量: 471.6073232
• 单一同位素质量: 471.28972031
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)C2(C)CCCCC2)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)C1(C)CCCCC1)C
• InChI: InChI=1S/C27H38FN3O3/c1-19(2)18-31-24(33)27(29-25(31)34,17-20-8-7-9-22(28)16-20)21-10-14-30(15-11-21)23(32)26(3)12-5-4-6-13-26/h7-9,16,19,21H,4-6,10-15,17-18H2,1-3H3,(H,29,34)
• InChIKey: ZTGWTEZBDWIXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-3-isobutyl-5-{1-[(1-methylcyclohexyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.0691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8453207
• LogD (pH = 7.4): 4.845235
• Log P: 4.845327
• 摩尔折射率: 129.2245 cm^3
• 极化性: 50.116035 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.24
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5