3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 394553
• 分子式: C25H27F2N3O4
• 平均质量: 471.4963864
• 单一同位素质量: 471.1969628
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(cc(c2)F)F)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H27F2N3O4/c1-2-25(18-5-7-29(8-6-18)13-17-9-19(26)12-20(27)10-17)23(31)30(24(32)28-25)14-16-3-4-21-22(11-16)34-15-33-21/h3-4,9-12,18H,2,5-8,13-15H2,1H3,(H,28,32)
• InChIKey: STOBSERJRRFETF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.643154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7880179
• LogD (pH = 7.4): 3.4276636
• Log P: 3.7856905
• 摩尔折射率: 120.6194 cm^3
• 极化性: 46.38352 Å^3
• 极化表面积: 71.11 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: 3.96
• LOG S: -4.66
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5