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

• ChemBase编号: 354050
• 分子式: C26H35FN4O3
• 平均质量: 470.5795032
• 单一同位素质量: 470.26931922
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)C2=CCCCC2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)C1=CCCCC1)C
• InChI: InChI=1S/C26H35FN4O3/c1-29(2)15-16-31-24(33)26(28-25(31)34,18-19-7-6-10-22(27)17-19)21-11-13-30(14-12-21)23(32)20-8-4-3-5-9-20/h6-8,10,17,21H,3-5,9,11-16,18H2,1-2H3,(H,28,34)
• InChIKey: DUVAPMJAVPLTQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.015048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.020236485
• LogD (pH = 7.4): 1.7673001
• Log P: 2.9140418
• 摩尔折射率: 129.8743 cm^3
• 极化性: 49.56376 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.08
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6