5-(1-butanoylpiperidin-4-yl)-3-[(2,3-dimethoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 374361
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCCC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C22H31N3O5/c1-5-7-18(26)24-12-10-16(11-13-24)22(2)20(27)25(21(28)23-22)14-15-8-6-9-17(29-3)19(15)30-4/h6,8-9,16H,5,7,10-14H2,1-4H3,(H,23,28)
• InChIKey: IWJUDERLUUWXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-butanoylpiperidin-4-yl)-3-[(2,3-dimethoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-butanoylpiperidin-4-yl)-3-[(2,3-dimethoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-(1-butyryl-4-piperidinyl)-3-(2,3-dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.424855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6867133
• LogD (pH = 7.4): 1.6866735
• Log P: 1.686714
• 摩尔折射率: 111.7086 cm^3
• 极化性: 43.358814 Å^3
• 极化表面积: 88.18 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: 1.11
• LOG S: -4.36
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3