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

• ChemBase编号: 354157
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1C(=O)C(NC1=O)(C1CCN(CCC(c2oc(cc2)C)C)CC1)C
• Canonical SMILES: CC(c1ccc(o1)C)CCN1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C18H27N3O3/c1-12(15-5-4-13(2)24-15)6-9-21-10-7-14(8-11-21)18(3)16(22)19-17(23)20-18/h4-5,12,14H,6-11H2,1-3H3,(H2,19,20,22,23)
• InChIKey: FVKQIJFXYSHKLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.214985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6135029
• LogD (pH = 7.4): -0.041443415
• Log P: 1.3465801
• 摩尔折射率: 91.9086 cm^3
• 极化性: 35.32997 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.55
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5