3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 617175
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C19H27N3O4/c1-19(14-6-9-20-10-7-14)17(23)22(18(24)21-19)11-8-13-4-5-15(25-2)16(12-13)26-3/h4-5,12,14,20H,6-11H2,1-3H3,(H,21,24)
• InChIKey: QEIBBVTZINQRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.3783245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.000786
• LogD (pH = 7.4): -1.3307859
• Log P: 1.0050622
• 摩尔折射率: 97.6698 cm^3
• 极化性: 38.130314 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6