5-[(3-fluorophenyl)methyl]-5-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-3-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 323465
• 分子式: C25H32FN5O3
• 平均质量: 469.5516832
• 单一同位素质量: 469.24891813
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)Cn1ccc(n1)C)C
• InChI: InChI=1S/C25H32FN5O3/c1-17(2)15-31-23(33)25(27-24(31)34,14-19-5-4-6-21(26)13-19)20-8-10-29(11-9-20)22(32)16-30-12-7-18(3)28-30/h4-7,12-13,17,20H,8-11,14-16H2,1-3H3,(H,27,34)
• InChIKey: ZVMGHMMFDBFBQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-5-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-3-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-5-{1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-3-isobutyl-5-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.750649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4087274
• LogD (pH = 7.4): 2.4094129
• Log P: 2.4096155
• 摩尔折射率: 136.5151 cm^3
• 极化性: 47.99872 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.74
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6