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

• ChemBase编号: 614952
• 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(c(F)ccc2)F)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H28F2N4O4/c27-20-7-3-5-17(23(20)28)15-22(33)31-12-9-18(10-13-31)26(21-8-1-2-11-29-21)24(34)32(25(35)30-26)16-19-6-4-14-36-19/h1-3,5,7-8,11,18-19H,4,6,9-10,12-16H2,(H,30,35)
• InChIKey: YAVAPXBYILIOKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.179723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2003126
• LogD (pH = 7.4): 2.2058618
• Log P: 2.2066548
• 摩尔折射率: 125.6862 cm^3
• 极化性: 48.239025 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: 2.14
• LOG S: -6.13
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6