3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 357372
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccc(c2)OC)OC)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C27H33N3O6/c1-4-27(20-9-11-29(12-10-20)16-19-14-21(33-2)6-8-22(19)34-3)25(31)30(26(32)28-27)15-18-5-7-23-24(13-18)36-17-35-23/h5-8,13-14,20H,4,9-12,15-17H2,1-3H3,(H,28,32)
• InChIKey: KNBXBRXVPBZLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-ethylimidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(2,5-dimethoxybenzyl)-4-piperidinyl]-5-ethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.936308
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.73589396
• LogD (pH = 7.4): 2.497683
• Log P: 3.1849442
• 摩尔折射率: 133.113 cm^3
• 极化性: 52.02831 Å^3
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.77
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 5