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

• ChemBase编号: 430570
• 分子式: C23H28F2N4O2S
• 平均质量: 462.5558264
• 单一同位素质量: 462.1901036
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)F)F)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H28F2N4O2S/c1-3-23(21(30)29(22(31)27-23)11-8-20-15(2)26-14-32-20)17-6-9-28(10-7-17)13-16-4-5-18(24)19(25)12-16/h4-5,12,14,17H,3,6-11,13H2,1-2H3,(H,27,31)
• InChIKey: WMNXMUAQBSWRHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.913453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3495835
• LogD (pH = 7.4): 3.0003252
• Log P: 3.3737206
• 摩尔折射率: 119.3019 cm^3
• 极化性: 45.308666 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.48
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6