5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 475405
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(c(OCC)ccc2)O)CC1)CCCc1ccccc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C26H33N3O4/c1-2-33-22-12-6-11-20(23(22)30)18-29-16-13-21(14-17-29)26(24(31)27-25(32)28-26)15-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,21,30H,2,7,10,13-18H2,1H3,(H2,27,28,31,32)
• InChIKey: BFBOOXAGPCQRFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-ethoxy-2-hydroxybenzyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 8.5538645
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.69112223
• LogD (pH = 7.4): 2.3056338
• Log P: 3.2534697
• 摩尔折射率: 127.4001 cm^3
• 极化性: 49.39456 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 3.33
• LOG S: -4.67
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7