3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[1-(piperidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 380344
• 分子式: C28H39FN4O3
• 平均质量: 498.6326632
• 单一同位素质量: 498.30061935
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2(N3CCCCC3)CCCCC2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C28H39FN4O3/c1-27(24(34)33(26(36)30-27)20-21-8-10-23(29)11-9-21)22-12-18-31(19-13-22)25(35)28(14-4-2-5-15-28)32-16-6-3-7-17-32/h8-11,22H,2-7,12-20H2,1H3,(H,30,36)
• InChIKey: XFAFQRYTTBEDQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.005068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47842094
• LogD (pH = 7.4): 1.9654655
• Log P: 3.6606178
• 摩尔折射率: 136.3957 cm^3
• 极化性: 52.75858 Å^3
• 极化表面积: 72.96 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: 4.39
• LOG S: -5.35
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5