5-[1-(2-chlorobenzoyl)piperidin-4-yl]-3-[(2,3-dimethoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 373677
• 分子式: C25H28ClN3O5
• 平均质量: 485.95992
• 单一同位素质量: 485.17174869
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(Cl)cccc2)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H28ClN3O5/c1-25(17-11-13-28(14-12-17)22(30)18-8-4-5-9-19(18)26)23(31)29(24(32)27-25)15-16-7-6-10-20(33-2)21(16)34-3/h4-10,17H,11-15H2,1-3H3,(H,27,32)
• InChIKey: NIAUBLWVYMQESU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9998255
• LogD (pH = 7.4): 2.999587
• Log P: 2.9998286
• 摩尔折射率: 127.956 cm^3
• 极化性: 49.113438 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 2.66
• LOG S: -6.19
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4