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

• ChemBase编号: 404192
• 分子式: C24H32N4O2S
• 平均质量: 440.60148
• 单一同位素质量: 440.22459728
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(ccc2)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C24H32N4O2S/c1-4-24(20-8-11-27(12-9-20)15-19-7-5-6-17(2)14-19)22(29)28(23(30)26-24)13-10-21-18(3)25-16-31-21/h5-7,14,16,20H,4,8-13,15H2,1-3H3,(H,26,30)
• InChIKey: TYZAKSQSWSLHGT-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-[(3-methylphenyl)methyl]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-[(3-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(3-methylbenzyl)-4-piperidinyl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.392673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48467606
• LogD (pH = 7.4): 2.1429105
• Log P: 3.6017382
• 摩尔折射率: 123.9103 cm^3
• 极化性: 47.64714 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: 3.58
• LOG S: -5.35
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6