3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 513711
• 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)(Cc1cc(OC)ccc1)C1CCNCC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCNCC1
• InChI: InChI=1S/C19H27N3O4/c1-25-11-10-22-17(23)19(21-18(22)24,15-6-8-20-9-7-15)13-14-4-3-5-16(12-14)26-2/h3-5,12,15,20H,6-11,13H2,1-2H3,(H,21,24)
• InChIKey: DYQNLCKXUBXHNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.453491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2468991
• LogD (pH = 7.4): -1.5768995
• Log P: 0.78313935
• 摩尔折射率: 97.5015 cm^3
• 极化性: 38.1449 Å^3
• 极化表面积: 79.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.1
• 极化表面积: 79.9 Å^2