5-methyl-3-(thiophen-3-ylmethyl)-5-{1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 342718
• 分子式: C24H31N3O5S
• 平均质量: 473.58504
• 单一同位素质量: 473.19844211
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(cc(cc2OC)OC)OC)CC1)C)Cc1cscc1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1)OC
• InChI: InChI=1S/C24H31N3O5S/c1-24(22(28)27(23(29)25-24)13-16-7-10-33-15-16)17-5-8-26(9-6-17)14-19-20(31-3)11-18(30-2)12-21(19)32-4/h7,10-12,15,17H,5-6,8-9,13-14H2,1-4H3,(H,25,29)
• InChIKey: STUNDQHYAWIKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(thiophen-3-ylmethyl)-5-{1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-3-(thiophen-3-ylmethyl)-5-{1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-methyl-3-(3-thienylmethyl)-5-[1-(2,4,6-trimethoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.79
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.55199647
• LogD (pH = 7.4): 2.234365
• Log P: 2.661959
• 摩尔折射率: 126.3911 cm^3
• 极化性: 48.91123 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.009986
• 质子受体: 6