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

• ChemBase编号: 859917
• 分子式: C25H37FN4O3
• 平均质量: 460.5846832
• 单一同位素质量: 460.28496928
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)Cc2ccc(F)cc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H37FN4O3/c1-18(2)9-12-25(23(32)30(24(33)27-25)16-15-28(3)4)20-10-13-29(14-11-20)22(31)17-19-5-7-21(26)8-6-19/h5-8,18,20H,9-17H2,1-4H3,(H,27,33)
• InChIKey: GGUUAYPMFQJVOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.652396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06696307
• LogD (pH = 7.4): 1.6802157
• Log P: 2.826844
• 摩尔折射率: 126.1737 cm^3
• 极化性: 48.69274 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.87
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7