3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 507767
• 分子式: C25H31FN4O4
• 平均质量: 470.5364432
• 单一同位素质量: 470.23293371
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2c(cco2)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1occc1C)C
• InChI: InChI=1S/C25H31FN4O4/c1-17-9-14-34-21(17)22(31)29-10-7-19(8-11-29)25(16-18-5-4-6-20(26)15-18)23(32)30(24(33)27-25)13-12-28(2)3/h4-6,9,14-15,19H,7-8,10-13,16H2,1-3H3,(H,27,33)
• InChIKey: JNZCTGUKHCEMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-fluorobenzyl)-5-[1-(3-methyl-2-furoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.648711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51580197
• LogD (pH = 7.4): 1.2310588
• Log P: 2.3779943
• 摩尔折射率: 125.8988 cm^3
• 极化性: 47.550114 Å^3
• 极化表面积: 86.1 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: 1.01
• LOG S: -4.68
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 6