5-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

• ChemBase编号: 322610
• 分子式: C24H28ClN3O4
• 平均质量: 457.94982
• 单一同位素质量: 457.17683407
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C24H28ClN3O4/c1-27-22(30)24(26-23(27)31,14-16-4-3-5-20(12-16)32-2)18-8-10-28(11-9-18)15-17-13-19(25)6-7-21(17)29/h3-7,12-13,18,29H,8-11,14-15H2,1-2H3,(H,26,31)
• InChIKey: RPKZSWDDMJUFNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6986885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.603134
• LogD (pH = 7.4): 2.2246726
• Log P: 2.498385
• 摩尔折射率: 123.151 cm^3
• 极化性: 47.666924 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 3.44
• LOG S: -4.63
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5