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

• ChemBase编号: 508466
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(OCC)cccc2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H33N3O5/c1-3-27(21-11-13-29(14-12-21)17-20-7-5-6-8-22(20)33-4-2)25(31)30(26(32)28-27)16-19-9-10-23-24(15-19)35-18-34-23/h5-10,15,21H,3-4,11-14,16-18H2,1-2H3,(H,28,32)
• InChIKey: DSCDQKDYCPDFAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.109573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0305105
• LogD (pH = 7.4): 2.8041663
• Log P: 3.6994236
• 摩尔折射率: 131.3984 cm^3
• 极化性: 51.33502 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.28
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5