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

• ChemBase编号: 314479
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(c(OC)ccc2)O)CC1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c1-30-19-9-5-8-17(20(19)27)15-26-12-10-18(11-13-26)23(21(28)24-22(29)25-23)14-16-6-3-2-4-7-16/h2-9,18,27H,10-15H2,1H3,(H2,24,25,28,29)
• InChIKey: NLJVNICDRPOHQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.55914
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.56607103
• LogD (pH = 7.4): 1.0395052
• Log P: 1.986436
• 摩尔折射率: 113.4495 cm^3
• 极化性: 43.949978 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 1.74
• LOG S: -3.08
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5