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

• ChemBase编号: 330643
• 分子式: C24H31F2N3O4
• 平均质量: 463.5174464
• 单一同位素质量: 463.22826293
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(c(cc2)F)F)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H31F2N3O4/c1-2-9-24(22(31)29(23(32)27-24)15-18-4-3-12-33-18)17-7-10-28(11-8-17)21(30)14-16-5-6-19(25)20(26)13-16/h5-6,13,17-18H,2-4,7-12,14-15H2,1H3,(H,27,32)
• InChIKey: ROXKXXMOJGAHPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.326111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.637902
• LogD (pH = 7.4): 2.637852
• Log P: 2.6379027
• 摩尔折射率: 117.4761 cm^3
• 极化性: 45.074875 Å^3
• 极化表面积: 78.95 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: 3.46
• LOG S: -5.74
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5