5-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 355135
• 分子式: C26H36F2N4O3
• 平均质量: 490.5858464
• 单一同位素质量: 490.27554747
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(F)cccc2F)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)Cc1c(F)cccc1F
• InChI: InChI=1S/C26H36F2N4O3/c1-3-12-26(24(34)32(25(35)29-26)16-11-19-6-5-13-30(19)2)18-9-14-31(15-10-18)23(33)17-20-21(27)7-4-8-22(20)28/h4,7-8,18-19H,3,5-6,9-17H2,1-2H3,(H,29,35)
• InChIKey: BGKYWDKPOJBNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(2,6-difluorophenyl)acetyl]-4-piperidinyl}-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.028469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42923835
• LogD (pH = 7.4): 1.1714994
• Log P: 2.7634826
• 摩尔折射率: 129.3171 cm^3
• 极化性: 49.524517 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.93
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6