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

• ChemBase编号: 347298
• 分子式: C23H24F2N4O3
• 平均质量: 442.4584664
• 单一同位素质量: 442.18164709
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(cc(c2)F)F)CC1)C)Cc1ccncc1
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccncc1
• InChI: InChI=1S/C23H24F2N4O3/c1-23(21(31)29(22(32)27-23)14-15-2-6-26-7-3-15)17-4-8-28(9-5-17)20(30)12-16-10-18(24)13-19(25)11-16/h2-3,6-7,10-11,13,17H,4-5,8-9,12,14H2,1H3,(H,27,32)
• InChIKey: ZWDLXNRPLAJSIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.042053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6495848
• LogD (pH = 7.4): 1.7573084
• Log P: 1.7590233
• 摩尔折射率: 112.5521 cm^3
• 极化性: 42.73253 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.53
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5