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

• ChemBase编号: 404893
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OCCO)ccc2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C28H37N3O5/c1-3-28(26(33)31(27(34)29-28)16-11-21-7-9-24(35-2)10-8-21)23-12-14-30(15-13-23)20-22-5-4-6-25(19-22)36-18-17-32/h4-10,19,23,32H,3,11-18,20H2,1-2H3,(H,29,34)
• InChIKey: QNTORWQKUCJKMP-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-methoxyphenyl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-3-[2-(4-methoxyphenyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.3372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34956422
• LogD (pH = 7.4): 2.11197
• Log P: 3.16027
• 摩尔折射率: 138.3934 cm^3
• 极化性: 53.846638 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.79
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 9