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

• ChemBase编号: 461014
• 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(CC1)C/C=C/c1c(OC)cccc1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H34N4O3S/c1-4-26(24(31)30(25(32)28-26)17-13-23-19(2)27-18-34-23)21-11-15-29(16-12-21)14-7-9-20-8-5-6-10-22(20)33-3/h5-10,18,21H,4,11-17H2,1-3H3,(H,28,32)/b9-7+
• InChIKey: QTWYAKXMOLSSMY-VQHVLOKHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.303233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0380756
• LogD (pH = 7.4): 2.8060992
• Log P: 3.5405612
• 摩尔折射率: 135.6509 cm^3
• 极化性: 51.922474 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.78
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7