1-cyclobutanecarbonyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 529310
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(oc(cc1)C)C(CNC(=O)C1CCN(C(=O)C2CCC2)CC1)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-14-7-8-18(26-14)17(22(2)3)13-21-19(24)15-9-11-23(12-10-15)20(25)16-5-4-6-16/h7-8,15-17H,4-6,9-13H2,1-3H3,(H,21,24)
• InChIKey: UVGHFJCRSXZKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.490852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8673913
• LogD (pH = 7.4): 0.7977047
• Log P: 1.1939654
• 摩尔折射率: 101.2028 cm^3
• 极化性: 39.07583 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.24
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6