5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 568349
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28N4O2/c30-23-25(28-24(31)27-23,13-10-18-6-2-1-3-7-18)20-11-14-29(15-12-20)17-19-16-26-22-9-5-4-8-21(19)22/h1-9,16,20,26H,10-15,17H2,(H2,27,28,30,31)
• InChIKey: DSRAUTYFPBUNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(1H-indol-3-ylmethyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.2236185
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.35328767
• LogD (pH = 7.4): 1.8909156
• Log P: 3.3389716
• 摩尔折射率: 120.6929 cm^3
• 极化性: 47.883766 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 3.13
• LOG S: -4.64
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6