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

• ChemBase编号: 491198
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(OCC=C)cccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1scnc1C
• InChI: InChI=1S/C26H34N4O3S/c1-4-16-33-22-9-7-6-8-20(22)17-29-13-10-21(11-14-29)26(5-2)24(31)30(25(32)28-26)15-12-23-19(3)27-18-34-23/h4,6-9,18,21H,1,5,10-17H2,2-3H3,(H,28,32)
• InChIKey: PYCOKDWRYGEYTC-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-{[2-(prop-2-en-1-yloxy)phenyl]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-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[2-(allyloxy)benzyl]-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: 11.213099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9728631
• LogD (pH = 7.4): 2.7462678
• Log P: 3.6618955
• 摩尔折射率: 134.495 cm^3
• 极化性: 51.845604 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9