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

• ChemBase编号: 697936
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2nccnc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1cnccn1)C
• InChI: InChI=1S/C24H28FN5O3/c1-16(2)15-30-22(32)24(28-23(30)33,13-17-4-3-5-19(25)12-17)18-6-10-29(11-7-18)21(31)20-14-26-8-9-27-20/h3-5,8-9,12,14,16,18H,6-7,10-11,13,15H2,1-2H3,(H,28,33)
• InChIKey: PQKMQCDXCFMDSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9804859
• LogD (pH = 7.4): 1.9801512
• Log P: 1.9804903
• 摩尔折射率: 119.506 cm^3
• 极化性: 45.60261 Å^3
• 极化表面积: 95.5 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: 1.41
• LOG S: -5.36
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5