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

• ChemBase编号: 506749
• 分子式: C27H33FN4O4
• 平均质量: 496.5737232
• 单一同位素质量: 496.24858378
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)COc2ccccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C27H33FN4O4/c1-30(2)15-16-32-25(34)27(29-26(32)35,18-20-7-6-8-22(28)17-20)21-11-13-31(14-12-21)24(33)19-36-23-9-4-3-5-10-23/h3-10,17,21H,11-16,18-19H2,1-2H3,(H,29,35)
• InChIKey: GWKSBHXTDFVJFI-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-phenoxyacetyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-phenoxyacetyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-fluorobenzyl)-5-[1-(phenoxyacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.771161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4267437
• LogD (pH = 7.4): 1.3202002
• Log P: 2.4670553
• 摩尔折射率: 133.7583 cm^3
• 极化性: 51.60752 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.96
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8