3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 602670
• 分子式: C25H35FN4O3
• 平均质量: 458.5688032
• 单一同位素质量: 458.26931922
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)/C=C/C(C)C)C
• InChI: InChI=1S/C25H35FN4O3/c1-18(2)8-9-22(31)29-12-10-20(11-13-29)25(17-19-6-5-7-21(26)16-19)23(32)30(24(33)27-25)15-14-28(3)4/h5-9,16,18,20H,10-15,17H2,1-4H3,(H,27,33)/b9-8+
• InChIKey: BBOLXIGTRTXODH-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.906955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06913529
• LogD (pH = 7.4): 1.677882
• Log P: 2.8246677
• 摩尔折射率: 127.267 cm^3
• 极化性: 48.448376 Å^3
• 极化表面积: 72.96 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: 2.32
• LOG S: -5.31
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6