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

• ChemBase编号: 456374
• 分子式: C25H30ClN3O5
• 平均质量: 487.9758
• 单一同位素质量: 487.18739876
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccc(c2)Cl)O)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C25H30ClN3O5/c1-25(18-9-11-28(12-10-18)14-17-13-19(26)7-8-20(17)30)23(31)29(24(32)27-25)15-16-5-4-6-21(33-2)22(16)34-3/h4-8,13,18,30H,9-12,14-15H2,1-3H3,(H,27,32)
• InChIKey: UXRVFSQKTZHMKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.700281
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5069664
• LogD (pH = 7.4): 2.1273556
• Log P: 2.4020941
• 摩尔折射率: 129.6078 cm^3
• 极化性: 50.202953 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.06
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5