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

• ChemBase编号: 370682
• 分子式: C25H27F2N3O2
• 平均质量: 439.4975864
• 单一同位素质量: 439.20713356
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(F)ccc2)F)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C25H27F2N3O2/c1-25(19-9-11-29(12-10-19)15-18-7-4-8-21(26)22(18)27)23(31)30(24(32)28-25)20-13-16-5-2-3-6-17(16)14-20/h2-8,19-20H,9-15H2,1H3,(H,28,32)
• InChIKey: NBXCJOUDHJPYCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.72043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1518755
• LogD (pH = 7.4): 3.736489
• Log P: 4.0282516
• 摩尔折射率: 118.0633 cm^3
• 极化性: 44.957317 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: 3.77
• LOG S: -6.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4