5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 388994
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sccc2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C24H31N3O3S/c1-3-24(19-11-13-26(14-12-19)17-21-5-4-16-31-21)22(28)27(23(29)25-24)15-10-18-6-8-20(30-2)9-7-18/h4-9,16,19H,3,10-15,17H2,1-2H3,(H,25,29)
• InChIKey: BAVHJJBFYMKGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-[1-(2-thienylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.419263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9128602
• LogD (pH = 7.4): 2.6251612
• Log P: 3.9209247
• 摩尔折射率: 122.5278 cm^3
• 极化性: 47.52184 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6