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

• ChemBase编号: 362366
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(cc2)OC)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H31N3O6/c1-3-27(20-10-12-29(13-11-20)24(31)15-18-4-7-21(34-2)8-5-18)25(32)30(26(33)28-27)16-19-6-9-22-23(14-19)36-17-35-22/h4-9,14,20H,3,10-13,15-17H2,1-2H3,(H,28,33)
• InChIKey: BZWDFMZMMQBMPO-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-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-methoxyphenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.13181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6793754
• LogD (pH = 7.4): 2.679297
• Log P: 2.6793766
• 摩尔折射率: 131.0303 cm^3
• 极化性: 51.051476 Å^3
• 极化表面积: 97.41 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: 4.15
• LOG S: -4.6
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5