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

• ChemBase编号: 389182
• 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)(c1cnccc1)C1CCN(C(=O)Cc2c(c(F)ccc2)F)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1cccnc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H28F2N4O4/c27-21-7-1-4-17(23(21)28)14-22(33)31-11-8-18(9-12-31)26(19-5-2-10-29-15-19)24(34)32(25(35)30-26)16-20-6-3-13-36-20/h1-2,4-5,7,10,15,18,20H,3,6,8-9,11-14,16H2,(H,30,35)
• InChIKey: QQSDAJVWUJKWOZ-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-3-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-3-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2,3-difluorophenyl)acetyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.345715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7635361
• LogD (pH = 7.4): 1.8195349
• Log P: 1.8208045
• 摩尔折射率: 126.0582 cm^3
• 极化性: 48.23788 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: -5.89
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6