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

• ChemBase编号: 453648
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)OCCO)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H35N3O5/c1-27(25(32)30(26(33)28-27)16-11-20-3-7-23(34-2)8-4-20)22-12-14-29(15-13-22)19-21-5-9-24(10-6-21)35-18-17-31/h3-10,22,31H,11-19H2,1-2H3,(H,28,33)
• InChIKey: GUAHJFNMCYVCMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.457727
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.20873255
• LogD (pH = 7.4): 1.5480051
• Log P: 2.6377475
• 摩尔折射率: 133.8694 cm^3
• 极化性: 52.007275 Å^3
• 极化表面积: 91.34 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: 2.73
• LOG S: -4.87
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 9