3-(furan-2-ylmethyl)-5-propyl-5-{1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 378143
• 分子式: C24H26F3N3O4
• 平均质量: 477.4761496
• 单一同位素质量: 477.18754099
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(cc(cc2F)F)F)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)Cc1c(F)cc(cc1F)F
• InChI: InChI=1S/C24H26F3N3O4/c1-2-7-24(22(32)30(23(33)28-24)14-17-4-3-10-34-17)15-5-8-29(9-6-15)21(31)13-18-19(26)11-16(25)12-20(18)27/h3-4,10-12,15H,2,5-9,13-14H2,1H3,(H,28,33)
• InChIKey: QEOAOTCPTDBWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-5-propyl-5-{1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(furan-2-ylmethyl)-5-propyl-5-{1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-furylmethyl)-5-propyl-5-{1-[(2,4,6-trifluorophenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.407684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1467302
• LogD (pH = 7.4): 3.146314
• Log P: 3.1467354
• 摩尔折射率: 116.4413 cm^3
• 极化性: 43.986282 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.88
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5