5-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 559438
• 分子式: C26H28F2N4O4
• 平均质量: 498.5217264
• 单一同位素质量: 498.20786184
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)Cc2c(F)cccc2F)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)Cc1c(F)cccc1F
• InChI: InChI=1S/C26H28F2N4O4/c27-20-6-3-7-21(28)19(20)15-23(33)31-12-9-17(10-13-31)26(22-8-1-2-11-29-22)24(34)32(25(35)30-26)16-18-5-4-14-36-18/h1-3,6-8,11,17-18H,4-5,9-10,12-16H2,(H,30,35)
• InChIKey: HDLCXHFXZOUMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2,6-difluorophenyl)acetyl]-4-piperidinyl}-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.985899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2003074
• LogD (pH = 7.4): 2.2054615
• Log P: 2.2066548
• 摩尔折射率: 125.6862 cm^3
• 极化性: 48.24099 Å^3
• 极化表面积: 91.84 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: 2.21
• LOG S: -6.05
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6