3-[3-(2-methoxyphenoxy)propyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 561877
• 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)CCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCCN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C19H27N3O4/c1-19(14-8-10-20-11-9-14)17(23)22(18(24)21-19)12-5-13-26-16-7-4-3-6-15(16)25-2/h3-4,6-7,14,20H,5,8-13H2,1-2H3,(H,21,24)
• InChIKey: AERMOGWAEFBYBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.35713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.152239
• LogD (pH = 7.4): -1.4822309
• Log P: 0.8460865
• 摩尔折射率: 97.2566 cm^3
• 极化性: 38.13298 Å^3
• 极化表面积: 79.9 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: 1.93
• LOG S: -3.48
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7