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

• ChemBase编号: 589909
• 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)Cc2cc(cc(c2)F)F)CC1)CC1OCCC1
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C26H28F2N4O4/c27-19-12-17(13-20(28)15-19)14-23(33)31-9-6-18(7-10-31)26(22-5-1-2-8-29-22)24(34)32(25(35)30-26)16-21-4-3-11-36-21/h1-2,5,8,12-13,15,18,21H,3-4,6-7,9-11,14,16H2,(H,30,35)
• InChIKey: VMKKMASSPLVMLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.380612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.200316
• LogD (pH = 7.4): 2.2061255
• Log P: 2.2066548
• 摩尔折射率: 125.6862 cm^3
• 极化性: 48.241203 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: -6.08
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6