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

• ChemBase编号: 428830
• 分子式: C26H34FN5O3
• 平均质量: 483.5782632
• 单一同位素质量: 483.26456819
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)Cc2cn(cc2)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)Cc1ccn(c1)C)C
• InChI: InChI=1S/C26H34FN5O3/c1-29(2)13-14-32-24(34)26(28-25(32)35,17-19-5-4-6-22(27)15-19)21-8-11-31(12-9-21)23(33)16-20-7-10-30(3)18-20/h4-7,10,15,18,21H,8-9,11-14,16-17H2,1-3H3,(H,28,35)
• InChIKey: HBRZLYVCMZUFMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.970069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8057507
• LogD (pH = 7.4): 0.94129395
• Log P: 2.0880518
• 摩尔折射率: 132.1736 cm^3
• 极化性: 50.39624 Å^3
• 极化表面积: 77.89 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.66
• 极化表面积: 77.89 Å^2
• 可自由旋转的化学键: 7