5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-benzyl-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 439527
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc3c(c2)cccc3)CC1)Cc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccnc1)(Cc1ccccc1)C1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C30H30N4O3/c35-28-30(18-22-7-2-1-3-8-22,32-29(36)34(28)20-23-9-6-14-31-19-23)25-12-15-33(16-13-25)21-26-17-24-10-4-5-11-27(24)37-26/h1-11,14,17,19,25H,12-13,15-16,18,20-21H2,(H,32,36)
• InChIKey: LPITXXUONOHJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-benzyl-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-benzyl-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(1-benzofuran-2-ylmethyl)-4-piperidinyl]-5-benzyl-3-(3-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.162158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7618774
• LogD (pH = 7.4): 2.5320446
• Log P: 3.8723094
• 摩尔折射率: 141.0764 cm^3
• 极化性: 55.74205 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.82
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7