5-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 654978
• 分子式: C26H31F2N3O3
• 平均质量: 471.5394464
• 单一同位素质量: 471.23334831
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(F)ccc2)F)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H31F2N3O3/c1-3-26(20-12-14-30(15-13-20)17-19-5-4-6-22(27)23(19)28)24(32)31(25(33)29-26)16-11-18-7-9-21(34-2)10-8-18/h4-10,20H,3,11-17H2,1-2H3,(H,29,33)
• InChIKey: IZKGNIVQNGTHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-difluorobenzyl)-4-piperidinyl]-5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4373841
• LogD (pH = 7.4): 4.011769
• Log P: 4.293447
• 摩尔折射率: 126.0707 cm^3
• 极化性: 48.21751 Å^3
• 极化表面积: 61.88 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: 4.43
• LOG S: -5.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6