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

• ChemBase编号: 423512
• 分子式: C21H28N4O2S2
• 平均质量: 432.60262
• 单一同位素质量: 432.16536816
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cscc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C21H28N4O2S2/c1-3-21(17-4-8-24(9-5-17)12-16-7-11-28-13-16)19(26)25(20(27)23-21)10-6-18-15(2)22-14-29-18/h7,11,13-14,17H,3-6,8-10,12H2,1-2H3,(H,23,27)
• InChIKey: KCCLGBQFRJSVOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.335995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028944926
• LogD (pH = 7.4): 1.787197
• Log P: 2.868759
• 摩尔折射率: 115.9749 cm^3
• 极化性: 44.57234 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.76
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6