3-[(4-fluorophenyl)methyl]-5-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 327495
• 分子式: C25H27FN4O3
• 平均质量: 450.5052832
• 单一同位素质量: 450.20671896
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2(CC2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)C1(C)CC1)c1cccnc1
• InChI: InChI=1S/C25H27FN4O3/c1-24(10-11-24)21(31)29-13-8-18(9-14-29)25(19-3-2-12-27-15-19)22(32)30(23(33)28-25)16-17-4-6-20(26)7-5-17/h2-7,12,15,18H,8-11,13-14,16H2,1H3,(H,28,33)
• InChIKey: GLOZCYYRYHFWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-{1-[(1-methylcyclopropyl)carbonyl]-4-piperidinyl}-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.2808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4281871
• LogD (pH = 7.4): 2.4841092
• Log P: 2.4854572
• 摩尔折射率: 119.378 cm^3
• 极化性: 45.941082 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: 1.05
• LOG S: -5.19
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5