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

• ChemBase编号: 351966
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C27H34N4O5/c1-27(20-12-14-30(15-13-20)24(32)18-8-6-10-21(16-18)29(2)3)25(33)31(26(34)28-27)17-19-9-7-11-22(35-4)23(19)36-5/h6-11,16,20H,12-15,17H2,1-5H3,(H,28,34)
• InChIKey: PYOLPISPUNHQJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.201511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4965246
• LogD (pH = 7.4): 2.5036674
• Log P: 2.5038278
• 摩尔折射率: 137.5798 cm^3
• 极化性: 52.015564 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -6.34
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4