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

• ChemBase编号: 458993
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OCCO)ccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1scnc1C
• InChI: InChI=1S/C25H34N4O4S/c1-3-25(23(31)29(24(32)27-25)12-9-22-18(2)26-17-34-22)20-7-10-28(11-8-20)16-19-5-4-6-21(15-19)33-14-13-30/h4-6,15,17,20,30H,3,7-14,16H2,1-2H3,(H,27,32)
• InChIKey: CDGLKPAGHFHAAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.237807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5704893
• LogD (pH = 7.4): 1.192219
• Log P: 2.2405436
• 摩尔折射率: 131.6246 cm^3
• 极化性: 50.89304 Å^3
• 极化表面积: 95.0 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: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -4.61
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 9