5-ethyl-5-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 512477
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CCC(c2oc(cc2)C)C)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H34N4O3/c1-4-25(23(30)29(24(31)27-25)17-21-7-5-6-13-26-21)20-11-15-28(16-12-20)14-10-18(2)22-9-8-19(3)32-22/h5-9,13,18,20H,4,10-12,14-17H2,1-3H3,(H,27,31)
• InChIKey: MLXBOHFCTACWAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.282757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28136516
• LogD (pH = 7.4): 1.3228598
• Log P: 2.942956
• 摩尔折射率: 123.2628 cm^3
• 极化性: 47.689163 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: 3.21
• LOG S: -5.48
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7