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

• ChemBase编号: 389641
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(cc(c2)C)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H35N3O4/c1-18-13-19(2)15-20(14-18)16-29-11-9-22(10-12-29)27(3)25(31)30(26(32)28-27)17-21-7-6-8-23(33-4)24(21)34-5/h6-8,13-15,22H,9-12,16-17H2,1-5H3,(H,28,32)
• InChIKey: SDJZNIUZNMRIQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 摩尔折射率: 132.9045 cm^3
• 极化性: 51.225914 Å^3
• Acid pKa: 11.374129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8660416
• LogD (pH = 7.4): 2.4602427
• Log P: 4.066031

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.79