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

• ChemBase编号: 487594
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3c(ccc2O)cccc3)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C27H32N4O3S/c1-3-27(25(33)31(26(34)29-27)15-12-24-18(2)28-17-35-24)20-10-13-30(14-11-20)16-22-21-7-5-4-6-19(21)8-9-23(22)32/h4-9,17,20,32H,3,10-16H2,1-2H3,(H,29,34)
• InChIKey: IZNWNMCQFUYLIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8743906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49665898
• LogD (pH = 7.4): 1.889245
• Log P: 2.435209
• 摩尔折射率: 137.3002 cm^3
• 极化性: 53.979137 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.6
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6