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

• ChemBase编号: 397541
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C(=O)COC)CCC(C(=O)NCCc2oc(cc2)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C16H24N2O4/c1-12-3-4-14(22-12)5-8-17-16(20)13-6-9-18(10-7-13)15(19)11-21-2/h3-4,13H,5-11H2,1-2H3,(H,17,20)
• InChIKey: PYGPQWBWQQGXFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.338683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22297293
• LogD (pH = 7.4): -0.22297283
• Log P: -0.22297283
• 摩尔折射率: 82.8321 cm^3
• 极化性: 31.64595 Å^3
• 极化表面积: 71.78 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: 0.59
• LOG S: -1.95
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6