3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 377007
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2CC=CCC2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C25H33N3O4/c1-2-25(20-10-12-27(13-11-20)15-18-6-4-3-5-7-18)23(29)28(24(30)26-25)16-19-8-9-21-22(14-19)32-17-31-21/h3-4,8-9,14,18,20H,2,5-7,10-13,15-17H2,1H3,(H,26,30)
• InChIKey: KJLWIQOLCVPEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-5-ethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.420501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07618064
• LogD (pH = 7.4): 1.0495862
• Log P: 3.3446174
• 摩尔折射率: 122.4356 cm^3
• 极化性: 47.460815 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: 3.88
• LOG S: -4.28
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5