N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 457057
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCC(C(=O)NCCc2oc(cc2)C)C1)CCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-16-7-9-19(26-16)11-13-22-21(25)18-8-10-20(24)23(15-18)14-12-17-5-3-2-4-6-17/h2-7,9,18H,8,10-15H2,1H3,(H,22,25)
• InChIKey: SSFVONAOFJVPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.428773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9413959
• LogD (pH = 7.4): 1.941396
• Log P: 1.941396
• 摩尔折射率: 100.9466 cm^3
• 极化性: 38.655148 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.21
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7