5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 438692
• 分子式: C25H27ClFN3O2
• 平均质量: 455.9521832
• 单一同位素质量: 455.17758302
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(F)cccc2Cl)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C25H27ClFN3O2/c1-25(18-9-11-29(12-10-18)15-20-21(26)7-4-8-22(20)27)23(31)30(24(32)28-25)19-13-16-5-2-3-6-17(16)14-19/h2-8,18-19H,9-15H2,1H3,(H,28,32)
• InChIKey: DRUCGJYLGYRFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.463048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7381945
• LogD (pH = 7.4): 4.2561636
• Log P: 4.4895945
• 摩尔折射率: 122.6517 cm^3
• 极化性: 47.163857 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.32
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4