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

• ChemBase编号: 849727
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2n(c3ncccc3)ccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C26H28FN5O2/c1-26(24(33)32(25(34)29-26)17-19-7-9-21(27)10-8-19)20-11-15-30(16-12-20)18-22-5-4-14-31(22)23-6-2-3-13-28-23/h2-10,13-14,20H,11-12,15-18H2,1H3,(H,29,34)
• InChIKey: HFFVZTUUSNYQLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.004749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9968596
• LogD (pH = 7.4): 2.7685204
• Log P: 3.7555377
• 摩尔折射率: 137.8986 cm^3
• 极化性: 48.73501 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.96
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6