5-benzyl-5-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 840602
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)CC)CC1)Cc1ccccc1)Cc1cnccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C28H32N4O3/c1-2-24-10-11-25(35-24)20-31-15-12-23(13-16-31)28(17-21-7-4-3-5-8-21)26(33)32(27(34)30-28)19-22-9-6-14-29-18-22/h3-11,14,18,23H,2,12-13,15-17,19-20H2,1H3,(H,30,34)
• InChIKey: LYKFSWYQYTVZPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0332575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7784114
• LogD (pH = 7.4): 2.6202657
• Log P: 3.5755153
• 摩尔折射率: 134.4224 cm^3
• 极化性: 51.825565 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.58
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7