3-(furan-2-ylmethyl)-5-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione

• ChemBase编号: 374892
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2ccc(cc2)OC)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H33N3O5/c1-3-14-26(24(31)29(25(32)27-26)18-22-5-4-17-34-22)20-12-15-28(16-13-20)23(30)11-8-19-6-9-21(33-2)10-7-19/h4-7,9-10,17,20H,3,8,11-16,18H2,1-2H3,(H,27,32)
• InChIKey: KWCUEDUQZWVFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-5-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-(furan-2-ylmethyl)-5-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• 别名: 3-(2-furylmethyl)-5-{1-[3-(4-methoxyphenyl)propanoyl]-4-piperidinyl}-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.153873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0055258
• LogD (pH = 7.4): 3.0054514
• Log P: 3.005527
• 摩尔折射率: 126.8563 cm^3
• 极化性: 49.123627 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.18
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6