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

• ChemBase编号: 409604
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc(c(cc2)O)OC)CC1)CCCc1ccccc1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C25H31N3O4/c1-32-22-16-19(9-10-21(22)29)17-28-14-11-20(12-15-28)25(23(30)26-24(31)27-25)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,16,20,29H,5,8,11-15,17H2,1H3,(H2,26,27,30,31)
• InChIKey: FOFAKOBXMLUVGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.744968
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.89709795
• LogD (pH = 7.4): 2.6684592
• Log P: 3.357275
• 摩尔折射率: 122.6515 cm^3
• 极化性: 47.554264 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.85
• LOG S: -4.2
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7