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

• ChemBase编号: 373998
• 分子式: C21H23F2N3O2S
• 平均质量: 419.4880264
• 单一同位素质量: 419.14790443
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(F)ccc2)F)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O2S/c1-21(19(27)26(20(28)24-21)11-14-7-10-29-13-14)16-5-8-25(9-6-16)12-15-3-2-4-17(22)18(15)23/h2-4,7,10,13,16H,5-6,8-9,11-12H2,1H3,(H,24,28)
• InChIKey: QQRSKISYDKPERH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.52808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5439991
• LogD (pH = 7.4): 3.1284592
• Log P: 3.4203768
• 摩尔折射率: 107.4343 cm^3
• 极化性: 40.733875 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5