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

• ChemBase编号: 446720
• 分子式: C25H34N4O2S
• 平均质量: 454.62806
• 单一同位素质量: 454.24024735
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(cc(cc2)C)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C25H34N4O2S/c1-5-25(23(30)29(24(31)27-25)13-10-22-19(4)26-16-32-22)21-8-11-28(12-9-21)15-20-7-6-17(2)14-18(20)3/h6-7,14,16,21H,5,8-13,15H2,1-4H3,(H,27,31)
• InChIKey: VFCSFGVMDDIOOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.518748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91930014
• LogD (pH = 7.4): 2.517923
• Log P: 4.1151595
• 摩尔折射率: 128.9515 cm^3
• 极化性: 49.41021 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: 4.03
• LOG S: -5.62
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6