5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(2-phenoxyacetyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 353954
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)COc2ccccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C22H29N3O4/c1-4-22(20(27)25(14-16(2)3)21(28)23-22)17-10-12-24(13-11-17)19(26)15-29-18-8-6-5-7-9-18/h5-9,17H,2,4,10-15H2,1,3H3,(H,23,28)
• InChIKey: SPNLFIQCJMWZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(2-phenoxyacetyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(2-phenoxyacetyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-[1-(phenoxyacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.377801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1465154
• LogD (pH = 7.4): 2.1464708
• Log P: 2.146516
• 摩尔折射率: 108.8725 cm^3
• 极化性: 42.41525 Å^3
• 极化表面积: 78.95 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: 2.31
• LOG S: -3.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6