5-ethyl-5-[1-(3-hydroxybutyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 402186
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CCC(O)C)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)CCC(O)C
• InChI: InChI=1S/C23H35N3O4/c1-4-23(19-11-14-25(15-12-19)13-9-17(2)27)21(28)26(22(29)24-23)16-10-18-5-7-20(30-3)8-6-18/h5-8,17,19,27H,4,9-16H2,1-3H3,(H,24,29)
• InChIKey: PPLFQCAIZUTYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(3-hydroxybutyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(3-hydroxybutyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(3-hydroxybutyl)-4-piperidinyl]-3-[2-(4-methoxyphenyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.568006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1297891
• LogD (pH = 7.4): 0.46462184
• Log P: 2.0700028
• 摩尔折射率: 116.6018 cm^3
• 极化性: 45.423668 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.24
• LOG S: -3.94
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7