3-(2H-1,3-benzodioxol-5-ylmethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 318365
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccc2c(c1)OCO2)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C21H22N4O4/c26-19-21(15-5-8-22-9-6-15,16-2-1-7-23-11-16)24-20(27)25(19)12-14-3-4-17-18(10-14)29-13-28-17/h1-4,7,10-11,15,22H,5-6,8-9,12-13H2,(H,24,27)
• InChIKey: DSMLKYQJQZWCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.680072
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2580154
• LogD (pH = 7.4): -1.5299444
• Log P: 0.54486847
• 摩尔折射率: 103.4624 cm^3
• 极化性: 40.572517 Å^3
• 极化表面积: 92.79 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: 6
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.88
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4