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

• ChemBase编号: 423553
• 分子式: C27H32F2N4O3
• 平均质量: 498.5647864
• 单一同位素质量: 498.24424734
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)Cc2cc(cc(c2)F)F)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C27H32F2N4O3/c1-18(2)6-9-27(25(35)33(26(36)31-27)17-23-5-3-4-10-30-23)20-7-11-32(12-8-20)24(34)15-19-13-21(28)16-22(29)14-19/h3-5,10,13-14,16,18,20H,6-9,11-12,15,17H2,1-2H3,(H,31,36)
• InChIKey: CROJEGIEQXBVCX-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-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(3,5-difluorophenyl)acetyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-difluorophenyl)acetyl]-4-piperidinyl}-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.180495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5220888
• LogD (pH = 7.4): 3.5388832
• Log P: 3.539174
• 摩尔折射率: 130.3045 cm^3
• 极化性: 50.047703 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.84
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7