5-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl}-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 353263
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H31N3O6/c1-2-11-26(24(31)29(25(32)27-26)16-20-4-3-14-33-20)19-9-12-28(13-10-19)23(30)8-6-18-5-7-21-22(15-18)35-17-34-21/h3-5,7,14-15,19H,2,6,8-13,16-17H2,1H3,(H,27,32)
• InChIKey: ZNLZWVXWLRUHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl}-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl}-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-piperidinyl}-3-(2-furylmethyl)-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.124414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7864306
• LogD (pH = 7.4): 2.7863507
• Log P: 2.7864318
• 摩尔折射率: 126.16 cm^3
• 极化性: 49.107826 Å^3
• 极化表面积: 101.32 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: 2.29
• LOG S: -4.79
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 6