5-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 436574
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(c(cc2)OC)C)OC)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C24H35N3O4/c1-7-24(22(28)27(14-16(2)3)23(29)25-24)19-10-12-26(13-11-19)15-18-8-9-20(30-5)17(4)21(18)31-6/h8-9,19H,2,7,10-15H2,1,3-6H3,(H,25,29)
• InChIKey: ZVBMALRDIOHETQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.355234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7430999
• LogD (pH = 7.4): 2.516066
• Log P: 3.3252702
• 摩尔折射率: 121.2194 cm^3
• 极化性: 46.998913 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.27
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5