5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 403058
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27N3O5/c29-22(15-18-6-7-20-21(14-18)33-16-32-20)28-12-9-19(10-13-28)25(23(30)26-24(31)27-25)11-8-17-4-2-1-3-5-17/h1-7,14,19H,8-13,15-16H2,(H2,26,27,30,31)
• InChIKey: VEWSFHLVCJBMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.177301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4672623
• LogD (pH = 7.4): 2.4665549
• Log P: 2.4672713
• 摩尔折射率: 119.7538 cm^3
• 极化性: 46.682205 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 3.25
• LOG S: -4.58
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6