3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 494745
• 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(Cc2cc(c(cc2)OC)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C27H33N3O5/c1-4-27(21-9-11-29(12-10-21)15-19-5-7-22(33-3)18(2)13-19)25(31)30(26(32)28-27)16-20-6-8-23-24(14-20)35-17-34-23/h5-8,13-14,21H,4,9-12,15-17H2,1-3H3,(H,28,32)
• InChIKey: DYMFLIWAYQRZQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.187689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9464698
• LogD (pH = 7.4): 2.6898172
• Log P: 3.856037
• 摩尔折射率: 131.691 cm^3
• 极化性: 51.25979 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.48
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5