5-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 372708
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C26H28ClN3O4/c1-26(24(31)30(25(32)28-26)20-10-16-4-2-3-5-17(16)11-20)19-6-8-29(9-7-19)14-18-12-22-23(13-21(18)27)34-15-33-22/h2-5,12-13,19-20H,6-11,14-15H2,1H3,(H,28,32)
• InChIKey: ZIWVPAJBXBZFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.780624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0259278
• LogD (pH = 7.4): 3.642533
• Log P: 3.970126
• 摩尔折射率: 128.2022 cm^3
• 极化性: 49.972366 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4