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

• ChemBase编号: 477694
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H31N3O4/c1-3-26(21-10-12-28(13-11-21)15-19-6-4-18(2)5-7-19)24(30)29(25(31)27-26)16-20-8-9-22-23(14-20)33-17-32-22/h4-9,14,21H,3,10-13,15-17H2,1-2H3,(H,27,31)
• InChIKey: CYGLICORLOKYFZ-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-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-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(4-methylbenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.338675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96290326
• LogD (pH = 7.4): 2.6568131
• Log P: 4.013708
• 摩尔折射率: 125.2278 cm^3
• 极化性: 48.73241 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.49
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5