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

• ChemBase编号: 386533
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nccs2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C23H30N4O3S/c1-3-23(18-9-12-26(13-10-18)16-20-24-11-15-31-20)21(28)27(22(29)25-23)14-8-17-4-6-19(30-2)7-5-17/h4-7,11,15,18H,3,8-10,12-14,16H2,1-2H3,(H,25,29)
• InChIKey: WJXRCRDDULWZAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.118213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1204941
• LogD (pH = 7.4): 2.5585713
• Log P: 2.7400024
• 摩尔折射率: 120.1733 cm^3
• 极化性: 46.661892 Å^3
• 极化表面积: 74.77 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: 2.56
• LOG S: -4.33
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6